14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C42H43ClN6O8 — CID 144964974

About 14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 144964974) has the molecular formula C42H43ClN6O8 and a molecular weight of 795.29 g/mol. Its IUPAC name is 14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-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-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 144964974
• Molecular Formula: C42H43ClN6O8
• Molecular Weight: 795.29 g/mol
• Exact Mass: 794.28
• IUPAC Name: 14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: CN(C(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)CN2CCCC2)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C42H43ClN6O8/c1-48(38(54)23-46-40(55)28-7-5-26(6-8-28)27-9-12-30(43)13-10-27)39-29-11-15-36(52)33(20-29)32-18-25(4-14-35(32)51)19-34(47-37(53)22-45-42(39)57)41(56)44-21-31(50)24-49-16-2-3-17-49/h4-15,18,20,34,39,51-52H,2-3,16-17,19,21-24H2,1H3,(H,44,56)(H,45,57)(H,46,55)(H,47,53)
• InChIKey: DXKUZYLBGRIKQT-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 197.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.29
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-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-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 144964974) is 14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-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-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-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-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CN(C(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)CN2CCCC2)Cc2ccc(O)c(c2)-c2cc1ccc2O.

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

The InChIKey is DXKUZYLBGRIKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43ClN6O8/c1-48(38(54)23-46-40(55)28-7-5-26(6-8-28)27-9-12-30(43)13-10-27)39-29-11-15-36(52)33(20-29)32-18-25(4-14-35(32)51)19-34(47-37(53)22-45-42(39)57)41(56)44-21-31(50)24-49-16-2-3-17-49/h4-15,18,20,34,39,51-52H,2-3,16-17,19,21-24H2,1H3,(H,44,56)(H,45,57)(H,46,55)(H,47,53).

What are the key properties of 14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-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 795.29 g/mol, XLogP of 2.95, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-N-(2-oxo-3-pyrrolidin-1-ylpropyl)-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 144964974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).