(3S,6S,9S,12S,15S,18S,27S,30S)-18-azanyl-15-[3-[bis(azanyl)methylideneamino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octakis(oxidanylidene)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylic acid

Systemtic Name: (3S,6S,9S,12S,15S,18S,27S,30S)-18-azanyl-15-[3-[bis(azanyl)methylideneamino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octakis(oxidanylidene)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylic acid Openeye Name: (3S,6S,9S,12S,15S,18S,27S,30S)-18-amino-15-(3-guanidinopropyl)-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-12-isopropyl-6-[(1S)-1-methylpropyl]-2,5,8,11,14,17,24,29-octaoxo-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylic acid CAS Name: (3S,6S,9S,12S,15S,18S,27S,30S)-18-amino-6-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylic acid IUPAC Name: (3S,6S,9S,12S,15S,18S,27S,30S)-18-amino-6-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylic acid Traditional Name: (3S,6S,9S,12S,15S,18S,27S,30S)-18-amino-15-(3-guanidinopropyl)-9-(4-hydroxybenzyl)-3-(1H-imidazol-5-ylmethyl)-12-isopropyl-2,5,8,11,14,17,24,29-octaketo-6-[(1S)-1-methylpropyl]-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylic acid Formula: C48H74N14O11 MolecularWeight: 1023.18836

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(CCC(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)O)C(C)C)CCCN=C(N)N)N)C(=O)O)CC4=CN=CN4

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)O)C(C)C)CCCN=C(N)N)N)C(=O)O)CC4=CN=CN4

InChI

InChI=1S/C48H74N14O11/c1-5-27(4)39-45(70)59-35(23-29-24-52-25-55-29)46(71)62-21-9-12-36(62)43(68)57-33(47(72)73)17-18-37(64)53-19-7-6-10-31(49)40(65)56-32(11-8-20-54-48(50)51)41(66)60-38(26(2)3)44(69)58-34(42(67)61-39)22-28-13-15-30(63)16-14-28/h13-16,24-27,31-36,38-39,63H,5-12,17-23,49H2,1-4H3,(H,52,55)(H,53,64)(H,56,65)(H,57,68)(H,58,69)(H,59,70)(H,60,66)(H,61,67)(H,72,73)(H4,50,51,54)/t27-,31-,32-,33-,34-,35-,36-,38-,39-/m0/s1