14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide

C48H53ClN8O8 — CID 123489648

About 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide

14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide (PubChem CID 123489648) has the molecular formula C48H53ClN8O8 and a molecular weight of 905.45 g/mol. Its IUPAC name is 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide.

Molecular Properties

• Compound Name: 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide
• PubChem CID: 123489648
• Molecular Formula: C48H53ClN8O8
• Molecular Weight: 905.45 g/mol
• Exact Mass: 904.37
• IUPAC Name: 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide
• SMILES: CC(NC(=O)C1Cc2ccc(O)c(c2)-c2cc(ccc2O)C(N(C)C(=O)C(CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)NC(C)C(=O)N1)C(=O)CCc1cnc[nH]1
• InChI: InChI=1S/C48H53ClN8O8/c1-27(40(58)20-17-35-25-51-26-52-35)53-46(63)39-23-29-7-18-41(59)36(22-29)37-24-33(14-19-42(37)60)43(47(64)54-28(2)44(61)56-39)57(3)48(65)38(6-4-5-21-50)55-45(62)32-10-8-30(9-11-32)31-12-15-34(49)16-13-31/h7-16,18-19,22,24-28,38-39,43,59-60H,4-6,17,20-21,23,50H2,1-3H3,(H,51,52)(H,53,63)(H,54,64)(H,55,62)(H,56,61)
• InChIKey: MRUYTZKALHXTLD-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 248.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.45
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide?

The IUPAC name of 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide (CID 123489648) is 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide.

What is the SMILES notation for 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide?

The canonical SMILES for 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide is CC(NC(=O)C1Cc2ccc(O)c(c2)-c2cc(ccc2O)C(N(C)C(=O)C(CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)NC(C)C(=O)N1)C(=O)CCc1cnc[nH]1.

What is the InChIKey of 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide?

The InChIKey is MRUYTZKALHXTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53ClN8O8/c1-27(40(58)20-17-35-25-51-26-52-35)53-46(63)39-23-29-7-18-41(59)36(22-29)37-24-33(14-19-42(37)60)43(47(64)54-28(2)44(61)56-39)57(3)48(65)38(6-4-5-21-50)55-45(62)32-10-8-30(9-11-32)31-12-15-34(49)16-13-31/h7-16,18-19,22,24-28,38-39,43,59-60H,4-6,17,20-21,23,50H2,1-3H3,(H,51,52)(H,53,63)(H,54,64)(H,55,62)(H,56,61).

What are the key properties of 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide?

14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide has a molecular weight of 905.45 g/mol, XLogP of 4.49, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]-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-carboxamide is sourced from PubChem (CID 123489648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).