(2S)-2-[3-[[(2S)-4-azanyl-2-[[(2R)-2-[[(2S)-2-[2-(dimethylamino)ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]propanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(1H-

Systemtic Name: (2S)-2-[3-[[(2S)-4-azanyl-2-[[(2R)-2-[[(2S)-2-[2-(dimethylamino)ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]propanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(1H- Openeye Name: (2S)-2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxo-butanoyl]amino]propanoylamino]-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]pentanediamide CAS Name: (2S)-2-[[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-1-oxopropyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide IUPAC Name: (2S)-2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide Traditional Name: (2S)-2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propanoyl]amino]-4-keto-butanoyl]amino]propanoylamino]-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-(methylthio)propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]glutaramide Formula: C60H93N19O16S2 MolecularWeight: 1400.62812

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)CCNC(=O)C(CC(=O)N)NC(=O)C(CS)NC(=O)C(CO)NC(=O)CN(C)C

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)CCNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CN(C)C

InChI

InChI=1S/C60H93N19O16S2/c1-30(2)19-39(56(91)73-37(51(63)86)16-18-97-8)74-57(92)41(21-34-24-64-29-68-34)71-48(84)25-67-60(95)50(31(3)4)78-52(87)32(5)69-55(90)40(20-33-23-66-36-12-10-9-11-35(33)36)75-54(89)38(13-14-45(61)81)70-47(83)15-17-65-53(88)42(22-46(62)82)76-59(94)44(28-96)77-58(93)43(27-80)72-49(85)26-79(6)7/h9-12,23-24,29-32,37-44,50,66,80,96H,13-22,25-28H2,1-8H3,(H2,61,81)(H2,62,82)(H2,63,86)(H,64,68)(H,65,88)(H,67,95)(H,69,90)(H,70,83)(H,71,84)(H,72,85)(H,73,91)(H,74,92)(H,75,89)(H,76,94)(H,77,93)(H,78,87)/t32-,37-,38-,39-,40-,41-,42-,43-,44-,50-/m0/s1