(3S)-4-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-6-azanyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-[2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-6-azanyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-[2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-3-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]pentyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-3-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-4-keto-butyric acid Formula: C44H71N13O14S MolecularWeight: 1038.17824

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CCCCN)N

Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C44H71N13O14S/c45-14-6-3-10-26(48)37(63)55-32(21-58)38(64)50-20-35(60)51-31(18-36(61)62)42(68)54-30(17-24-19-49-27-11-2-1-9-25(24)27)41(67)52-28(12-4-7-15-46)39(65)56-33(22-59)43(69)53-29(13-5-8-16-47)40(66)57-34(23-72)44(70)71/h1-2,9,11,19,26,28-34,49,58-59,72H,3-8,10,12-18,20-23,45-48H2,(H,50,64)(H,51,60)(H,52,67)(H,53,69)(H,54,68)(H,55,63)(H,56,65)(H,57,66)(H,61,62)(H,70,71)/t26-,28-,29-,30-,31-,32-,33-,34-/m0/s1