3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-azanylbutyl)-17-[3-[bis(azanyl)methylideneamino]propyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-26-methyl-5-[(1R)-1-oxidanylethyl]-3,6,9,12,15,18,21,24,27-nonakis(oxidanylidene)-14-(phenylmethyl)-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid

Systemtic Name: 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-azanylbutyl)-17-[3-[bis(azanyl)methylideneamino]propyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-26-methyl-5-[(1R)-1-oxidanylethyl]-3,6,9,12,15,18,21,24,27-nonakis(oxidanylidene)-14-(phenylmethyl)-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid Openeye Name: 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-14-benzyl-8-(2-carboxyethyl)-23-(carboxymethyl)-17-(3-guanidinopropyl)-5-[(1R)-1-hydroxyethyl]-20-isopropyl-26-methyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid CAS Name: 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-(2-carboxyethyl)-23-(carboxymethyl)-17-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-26-methyl-3,6,9,12,15,18,21,24,27-nonaoxo-14-(phenylmethyl)-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid IUPAC Name: 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-14-benzyl-8-(2-carboxyethyl)-23-(carboxymethyl)-17-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-26-methyl-3,6,9,12,15,18,21,24,27-nonaoxo-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid Traditional Name: 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-14-benzyl-8-(2-carboxyethyl)-23-(carboxymethyl)-17-(3-guanidinopropyl)-5-[(1R)-1-hydroxyethyl]-20-isopropyl-3,6,9,12,15,18,21,24,27-nonaketo-26-methyl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propionic acid Formula: C47H73N13O16 MolecularWeight: 1076.16002

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)O)C(C)C)CCCN=C(N)N)CC2=CC=CC=C2)CCCCN)CCC(=O)O)C(C)O)CCC(=O)O

Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)O)C(C)C)CCCN=C(N)N)CC2=CC=CC=C2)CCCCN)CCC(=O)O)[C@@H](C)O)CCC(=O)O

InChI

InChI=1S/C47H73N13O16/c1-23(2)36-45(75)58-32(22-35(66)67)43(73)52-24(3)38(68)53-30(16-18-34(64)65)42(72)60-37(25(4)61)46(76)56-29(15-17-33(62)63)40(70)54-27(13-8-9-19-48)39(69)57-31(21-26-11-6-5-7-12-26)44(74)55-28(41(71)59-36)14-10-20-51-47(49)50/h5-7,11-12,23-25,27-32,36-37,61H,8-10,13-22,48H2,1-4H3,(H,52,73)(H,53,68)(H,54,70)(H,55,74)(H,56,76)(H,57,69)(H,58,75)(H,59,71)(H,60,72)(H,62,63)(H,64,65)(H,66,67)(H4,49,50,51)/t24-,25+,27-,28-,29-,30-,31-,32-,36-,37-/m0/s1