(2S,3R)-2-[[(2S)-4-azanyl-2-formamido-butanoyl]amino]-N-[(2S)-4-azanyl-1-oxidanylidene-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-azanylethyl)-12-[(2S)-butan-2-yl]-15-(2-methylpropyl)-3-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-oxidanyl-butanamide

Systemtic Name: (2S,3R)-2-[[(2S)-4-azanyl-2-formamido-butanoyl]amino]-N-[(2S)-4-azanyl-1-oxidanylidene-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-azanylethyl)-12-[(2S)-butan-2-yl]-15-(2-methylpropyl)-3-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-oxidanyl-butanamide Openeye Name: (2S,3R)-2-[[(2S)-4-amino-2-formamido-butanoyl]amino]-N-[(1S)-3-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-isobutyl-12-[(1S)-1-methylpropyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]-3-hydroxy-butanamide CAS Name: (2S,3R)-2-[[(2S)-4-amino-2-formamido-1-oxobutyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide IUPAC Name: (2S,3R)-2-[[(2S)-4-amino-2-formamidobutanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide Traditional Name: (2S,3R)-2-[[(2S)-4-amino-2-formamido-butanoyl]amino]-N-[(1S)-3-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-isobutyl-2,5,8,11,14,17,20-heptaketo-12-[(1S)-1-methylpropyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]-3-hydroxy-butyramide Formula: C45H84N16O13 MolecularWeight: 1057.24786

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CCN)NC(=O)C(CCN)NC(=O)C(C(C)O)NC(=O)C(CCN)NC=O)C(C)O)CCN)CCN

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC=O)[C@@H](C)O)CCN)CCN

InChI

InChI=1S/C45H84N16O13/c1-7-23(4)33-44(73)56-28(10-16-48)37(66)54-30(12-18-50)41(70)60-34(24(5)63)43(72)51-19-13-31(40(69)53-27(9-15-47)39(68)58-32(20-22(2)3)42(71)59-33)55-38(67)29(11-17-49)57-45(74)35(25(6)64)61-36(65)26(8-14-46)52-21-62/h21-35,63-64H,7-20,46-50H2,1-6H3,(H,51,72)(H,52,62)(H,53,69)(H,54,66)(H,55,67)(H,56,73)(H,57,74)(H,58,68)(H,59,71)(H,60,70)(H,61,65)/t23-,24+,25+,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-/m0/s1