(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[2-[[(2R)-2-acetamido-6-[bis(ethylamino)methylideneamino]hexanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-azanyl-N-[(2S,3R)-1-[[(2R)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]hexanamide

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[2-[[(2R)-2-acetamido-6-[bis(ethylamino)methylideneamino]hexanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-azanyl-N-[(2S,3R)-1-[[(2R)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]hexanamide Openeye Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-[bis(ethylamino)methyleneamino]hexanoyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(1S,2R)-1-[[(1R)-2-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2-hydroxy-propyl]hexanamide CAS Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-[bis(ethylamino)methylideneamino]-1-oxohexyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-6-amino-N-[(2S,3R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-[bis(ethylamino)methylideneamino]hexanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S,3R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide Traditional Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-[bis(ethylamino)methyleneamino]hexanoyl]amino]acetyl]amino]-3-mercapto-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(1S,2R)-1-[[(1R)-2-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-2-hydroxy-propyl]hexanamide Formula: C60H87N15O11S2 MolecularWeight: 1258.55668

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=NCCCCC(C(=O)NCC(=O)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C)NCC

Isomeric SMILES

CCNC(=NCCCC[C@H](C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)NC(=O)C)NCC

InChI

InChI=1S/C60H87N15O11S2/c1-5-63-60(64-6-2)65-28-18-16-26-43(68-37(4)77)53(80)67-33-50(78)69-48(34-87)57(84)72-46(30-39-21-11-8-12-22-39)55(82)73-47(31-40-32-66-42-24-14-13-23-41(40)42)56(83)70-44(25-15-17-27-61)54(81)75-51(36(3)76)59(86)74-49(35-88)58(85)71-45(52(62)79)29-38-19-9-7-10-20-38/h7-14,19-24,32,36,43-49,51,66,76,87-88H,5-6,15-18,25-31,33-35,61H2,1-4H3,(H2,62,79)(H,67,80)(H,68,77)(H,69,78)(H,70,83)(H,71,85)(H,72,84)(H,73,82)(H,74,86)(H,75,81)(H2,63,64,65)/t36-,43-,44+,45+,46+,47-,48+,49+,51+/m1/s1