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

C47H49ClN8O8 — CID 123232996

About 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-(1-oxo-1-pyrimidin-2-ylpropan-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-(1-oxo-1-pyrimidin-2-ylpropan-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 123232996) has the molecular formula C47H49ClN8O8 and a molecular weight of 889.41 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-(1-oxo-1-pyrimidin-2-ylpropan-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-(1-oxo-1-pyrimidin-2-ylpropan-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: 123232996
• Molecular Formula: C47H49ClN8O8
• Molecular Weight: 889.41 g/mol
• Exact Mass: 888.34
• IUPAC Name: 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: CC1NC(=O)C(N(C)C(=O)C(CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)CC(C(=O)NC(C)C(=O)c2ncccn2)NC1=O
• InChI: InChI=1S/C47H49ClN8O8/c1-26(41(59)42-50-21-6-22-51-42)52-45(62)37-24-28-8-18-38(57)34(23-28)35-25-32(15-19-39(35)58)40(46(63)53-27(2)43(60)55-37)56(3)47(64)36(7-4-5-20-49)54-44(61)31-11-9-29(10-12-31)30-13-16-33(48)17-14-30/h6,8-19,21-23,25-27,36-37,40,57-58H,4-5,7,20,24,49H2,1-3H3,(H,52,62)(H,53,63)(H,54,61)(H,55,60)
• InChIKey: CKHKPSVWIXTHFM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 246.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.41
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-(1-oxo-1-pyrimidin-2-ylpropan-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-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 123232996) is 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-(1-oxo-1-pyrimidin-2-ylpropan-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-(1-oxo-1-pyrimidin-2-ylpropan-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-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CC1NC(=O)C(N(C)C(=O)C(CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)CC(C(=O)NC(C)C(=O)c2ncccn2)NC1=O.

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-(1-oxo-1-pyrimidin-2-ylpropan-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 CKHKPSVWIXTHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49ClN8O8/c1-26(41(59)42-50-21-6-22-51-42)52-45(62)37-24-28-8-18-38(57)34(23-28)35-25-32(15-19-39(35)58)40(46(63)53-27(2)43(60)55-37)56(3)47(64)36(7-4-5-20-49)54-44(61)31-11-9-29(10-12-31)30-13-16-33(48)17-14-30/h6,8-19,21-23,25-27,36-37,40,57-58H,4-5,7,20,24,49H2,1-3H3,(H,52,62)(H,53,63)(H,54,61)(H,55,60).

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-(1-oxo-1-pyrimidin-2-ylpropan-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-(1-oxo-1-pyrimidin-2-ylpropan-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 889.41 g/mol, XLogP of 4.24, 13 rotatable bonds, 7 hydrogen bond donors, and 11 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-(1-oxo-1-pyrimidin-2-ylpropan-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 123232996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).