(8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C48H58N6O9 — CID 74221596

IUPAC(8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](C)CC(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1
InChIInChI=1S/C48H58N6O9/c1-5-6-9-30-11-14-32(15-12-30)33-16-18-34(19-17-33)45(59)50-28(2)24-42(57)52-38(10-7-8-23-49)47(61)54(4)43-35-20-22-41(56)37(27-35)36-25-31(13-21-40(36)55)26-39(48(62)63)53-44(58)29(3)51-46(43)60/h11-22,25,27-29,38-39,43,55-56H,5-10,23-24,26,49H2,1-4H3,(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,62,63)/t28-,29-,38-,39-,43-/m0/s1
InChIKeyHDUYKXYOHXQYCZ-HJDIUKSXSA-N
MW863.02 g/mol
LogP4.73
Rot. Bonds16

About (8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 74221596) has the molecular formula C48H58N6O9 and a molecular weight of 863.02 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

Compound Name(8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
PubChem CID74221596
Molecular FormulaC48H58N6O9
Molecular Weight863.02 g/mol
Exact Mass862.43
IUPAC Name(8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](C)CC(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1
InChIInChI=1S/C48H58N6O9/c1-5-6-9-30-11-14-32(15-12-30)33-16-18-34(19-17-33)45(59)50-28(2)24-42(57)52-38(10-7-8-23-49)47(61)54(4)43-35-20-22-41(56)37(27-35)36-25-31(13-21-40(36)55)26-39(48(62)63)53-44(58)29(3)51-46(43)60/h11-22,25,27-29,38-39,43,55-56H,5-10,23-24,26,49H2,1-4H3,(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,62,63)/t28-,29-,38-,39-,43-/m0/s1
InChIKeyHDUYKXYOHXQYCZ-HJDIUKSXSA-N
XLogP4.73
TPSA240.49 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.02
LogP ≤ 54.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The IUPAC name of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 74221596) is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.
What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The canonical SMILES for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](C)CC(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.
What is the InChIKey of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The InChIKey is HDUYKXYOHXQYCZ-HJDIUKSXSA-N. The full InChI is InChI=1S/C48H58N6O9/c1-5-6-9-30-11-14-32(15-12-30)33-16-18-34(19-17-33)45(59)50-28(2)24-42(57)52-38(10-7-8-23-49)47(61)54(4)43-35-20-22-41(56)37(27-35)36-25-31(13-21-40(36)55)26-39(48(62)63)53-44(58)29(3)51-46(43)60/h11-22,25,27-29,38-39,43,55-56H,5-10,23-24,26,49H2,1-4H3,(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,62,63)/t28-,29-,38-,39-,43-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
(8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 863.02 g/mol, XLogP of 4.73, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[(3S)-3-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 74221596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).