(3S)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-azanyl-3-methyl-1-oxidanylidene-3-sulfanyl-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-[2-[[(2S)-6-[bis(azanyl)methylideneamino]-2-[[(2S)-2-[3-(2-carboxyethyldisulfanyl)propanoylamino]propanoyl]amino]hexanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-azanyl-3-methyl-1-oxidanylidene-3-sulfanyl-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-[2-[[(2S)-6-[bis(azanyl)methylideneamino]-2-[[(2S)-2-[3-(2-carboxyethyldisulfanyl)propanoylamino]propanoyl]amino]hexanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-2-[(2S)-2-[[(1R)-1-carbamoyl-2-methyl-2-sulfanyl-propyl]carbamoyl]pyrrolidin-1-yl]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-3-[[2-[[(2S)-2-[[(2S)-2-[3-(2-carboxyethyldisulfanyl)propanoylamino]propanoyl]amino]-6-guanidino-hexanoyl]amino]acetyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-[(2S)-2-[[[(2R)-1-amino-3-mercapto-3-methyl-1-oxobutan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2S)-2-[[3-(2-carboxyethyldisulfanyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-6-(diaminomethylideneamino)-1-oxohexyl]amino]-1-oxoethyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2S)-2-[3-(2-carboxyethyldisulfanyl)propanoylamino]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-2-[(2S)-2-[[(1R)-1-carbamoyl-2-mercapto-2-methyl-propyl]carbamoyl]pyrrolidino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-3-[[2-[[(2S)-2-[[(2S)-2-[3-(2-carboxyethyldisulfanyl)propanoylamino]propanoyl]amino]-6-guanidino-hexanoyl]amino]acetyl]amino]-4-keto-butyric acid Formula: C43H64N12O12S3 MolecularWeight: 1037.23646

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC3C(=O)NC(C(=O)N)C(C)(C)S)NC(=O)CCSSCCC(=O)O

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N)C(C)(C)S)NC(=O)CCSSCCC(=O)O

InChI

InChI=1S/C43H64N12O12S3/c1-23(50-31(56)13-17-69-70-18-14-33(58)59)37(63)52-27(11-6-7-15-47-42(45)46)38(64)49-22-32(57)51-28(20-34(60)61)39(65)53-29(19-24-21-48-26-10-5-4-9-25(24)26)41(67)55-16-8-12-30(55)40(66)54-35(36(44)62)43(2,3)68/h4-5,9-10,21,23,27-30,35,48,68H,6-8,11-20,22H2,1-3H3,(H2,44,62)(H,49,64)(H,50,56)(H,51,57)(H,52,63)(H,53,65)(H,54,66)(H,58,59)(H,60,61)(H4,45,46,47)/t23-,27-,28-,29-,30-,35+/m0/s1