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

C47H57N7O9 — CID 123908496

About 14-[[6-amino-2-[[3-amino-3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]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-amino-3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]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 123908496) has the molecular formula C47H57N7O9 and a molecular weight of 864.01 g/mol. Its IUPAC name is 14-[[6-amino-2-[[3-amino-3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]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-amino-3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]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: 123908496
• Molecular Formula: C47H57N7O9
• Molecular Weight: 864.01 g/mol
• Exact Mass: 863.42
• IUPAC Name: 14-[[6-amino-2-[[3-amino-3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]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)NC(N)CC(=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/C47H57N7O9/c1-4-5-8-28-10-13-30(14-11-28)31-15-17-32(18-16-31)44(59)53-40(49)26-41(57)51-36(9-6-7-22-48)46(61)54(3)42-33-19-21-39(56)35(25-33)34-23-29(12-20-38(34)55)24-37(47(62)63)52-43(58)27(2)50-45(42)60/h10-21,23,25,27,36-37,40,42,55-56H,4-9,22,24,26,48-49H2,1-3H3,(H,50,60)(H,51,57)(H,52,58)(H,53,59)(H,62,63)
• InChIKey: MRTCUMBTTXUCJB-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 266.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.01
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[[6-amino-2-[[3-amino-3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]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-amino-3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]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 123908496) is 14-[[6-amino-2-[[3-amino-3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]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-amino-3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]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-amino-3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]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)NC(N)CC(=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-amino-3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]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 MRTCUMBTTXUCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57N7O9/c1-4-5-8-28-10-13-30(14-11-28)31-15-17-32(18-16-31)44(59)53-40(49)26-41(57)51-36(9-6-7-22-48)46(61)54(3)42-33-19-21-39(56)35(25-33)34-23-29(12-20-38(34)55)24-37(47(62)63)52-43(58)27(2)50-45(42)60/h10-21,23,25,27,36-37,40,42,55-56H,4-9,22,24,26,48-49H2,1-3H3,(H,50,60)(H,51,57)(H,52,58)(H,53,59)(H,62,63).

What are the key properties of 14-[[6-amino-2-[[3-amino-3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]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-amino-3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]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 864.01 g/mol, XLogP of 3.62, 16 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[6-amino-2-[[3-amino-3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]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 123908496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).