4-[[15-[1-[bis(azanyl)methylideneamino]propyl]-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-21-oxidanyl-3,6,9,13,16,22-hexakis(oxidanylidene)-2-(phenylmethyl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[[15-[1-[bis(azanyl)methylideneamino]propyl]-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-21-oxidanyl-3,6,9,13,16,22-hexakis(oxidanylidene)-2-(phenylmethyl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxidanylidene-butanoic acid Openeye Name: 4-[[2-benzyl-15-(1-guanidinopropyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-sec-butyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxo-butanoic acid CAS Name: 4-[[8-butan-2-yl-15-[1-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-(phenylmethyl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxo-3-(1-oxobutylamino)butanoic acid IUPAC Name: 4-[[2-benzyl-8-butan-2-yl-15-[1-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid Traditional Name: 4-[[2-benzyl-15-(1-guanidinopropyl)-21-hydroxy-5-(4-hydroxybenzyl)-3,6,9,13,16,22-hexaketo-4,11-dimethyl-8-sec-butyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-butyramido-4-keto-butyric acid Formula: C48H68N10O13 MolecularWeight: 993.11272

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)C(CC)N=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)CC)C

Isomeric SMILES

CCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)C(CC)N=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)CC)C

InChI

InChI=1S/C48H68N10O13/c1-7-13-35(60)51-32(24-37(62)63)41(64)55-39-26(5)71-47(70)38(25(4)8-2)54-42(65)33(22-28-16-18-29(59)19-17-28)57(6)46(69)34(23-27-14-11-10-12-15-27)58-36(61)21-20-31(45(58)68)52-44(67)40(56-43(39)66)30(9-3)53-48(49)50/h10-12,14-19,25-26,30-34,36,38-40,59,61H,7-9,13,20-24H2,1-6H3,(H,51,60)(H,52,67)(H,54,65)(H,55,64)(H,56,66)(H,62,63)(H4,49,50,53)