14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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 123622301

About 14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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

14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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 123622301) has the molecular formula C48H58N6O9 and a molecular weight of 863.02 g/mol. Its IUPAC name is 14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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: 14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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: 123622301
• Molecular Formula: C48H58N6O9
• Molecular Weight: 863.02 g/mol
• Exact Mass: 862.43
• IUPAC Name: 14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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
• SMILES: CCCCc1ccc(-c2ccc(C(=O)NCC(C)C(=O)NC(CCCCN)C(=O)N(C)C3C(=O)NC(C)C(=O)NC(C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1
• InChI: InChI=1S/C48H58N6O9/c1-5-6-9-30-11-14-32(15-12-30)33-16-18-34(19-17-33)45(59)50-27-28(2)43(57)52-38(10-7-8-23-49)47(61)54(4)42-35-20-22-41(56)37(26-35)36-24-31(13-21-40(36)55)25-39(48(62)63)53-44(58)29(3)51-46(42)60/h11-22,24,26,28-29,38-39,42,55-56H,5-10,23,25,27,49H2,1-4H3,(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,62,63)
• InChIKey: CNQMILZRWSHIKO-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 240.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.02
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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 14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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 123622301) is 14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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 14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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 14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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)NCC(C)C(=O)NC(CCCCN)C(=O)N(C)C3C(=O)NC(C)C(=O)NC(C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.

What is the InChIKey of 14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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 CNQMILZRWSHIKO-UHFFFAOYSA-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)50-27-28(2)43(57)52-38(10-7-8-23-49)47(61)54(4)42-35-20-22-41(56)37(26-35)36-24-31(13-21-40(36)55)25-39(48(62)63)53-44(58)29(3)51-46(42)60/h11-22,24,26,28-29,38-39,42,55-56H,5-10,23,25,27,49H2,1-4H3,(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,62,63).

What are the key properties of 14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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?

14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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 4.58, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[6-amino-2-[[3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]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 123622301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).