14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C44H49ClN6O8 — CID 123425748

About 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-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-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 123425748) has the molecular formula C44H49ClN6O8 and a molecular weight of 825.36 g/mol. Its IUPAC name is 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-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-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 123425748
• Molecular Formula: C44H49ClN6O8
• Molecular Weight: 825.36 g/mol
• Exact Mass: 824.33
• IUPAC Name: 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: CC(=O)C(C)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
• InChI: InChI=1S/C44H49ClN6O8/c1-24(26(3)52)47-42(57)36-22-27-8-18-37(53)33(21-27)34-23-31(15-19-38(34)54)39(43(58)48-25(2)40(55)50-36)51(4)44(59)35(7-5-6-20-46)49-41(56)30-11-9-28(10-12-30)29-13-16-32(45)17-14-29/h8-19,21,23-25,35-36,39,53-54H,5-7,20,22,46H2,1-4H3,(H,47,57)(H,48,58)(H,49,56)(H,50,55)
• InChIKey: KLBVYIPQLTULLV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 220.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.36
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	7
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-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-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-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 123425748) is 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-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-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-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-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CC(=O)C(C)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.

What is the InChIKey of 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is KLBVYIPQLTULLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49ClN6O8/c1-24(26(3)52)47-42(57)36-22-27-8-18-37(53)33(21-27)34-23-31(15-19-38(34)54)39(43(58)48-25(2)40(55)50-36)51(4)44(59)35(7-5-6-20-46)49-41(56)30-11-9-28(10-12-30)29-13-16-32(45)17-14-29/h8-19,21,23-25,35-36,39,53-54H,5-7,20,22,46H2,1-4H3,(H,47,57)(H,48,58)(H,49,56)(H,50,55).

What are the key properties of 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-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-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-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 825.36 g/mol, XLogP of 4.15, 12 rotatable bonds, 7 hydrogen bond donors, and 9 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-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-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 123425748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).