14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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

C40H39ClN4O10 — CID 144964624

About 14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 144964624) has the molecular formula C40H39ClN4O10 and a molecular weight of 771.22 g/mol. Its IUPAC name is 14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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: 144964624
• Molecular Formula: C40H39ClN4O10
• Molecular Weight: 771.22 g/mol
• Exact Mass: 770.24
• IUPAC Name: 14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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: CN(C(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C1C(=O)NCC(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2OC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H39ClN4O10/c1-40(2,3)55-39(53)54-32-16-12-26-19-29(32)28-17-22(5-15-31(28)46)18-30(38(51)52)44-33(47)20-42-37(50)35(26)45(4)34(48)21-43-36(49)25-8-6-23(7-9-25)24-10-13-27(41)14-11-24/h5-17,19,30,35,46H,18,20-21H2,1-4H3,(H,42,50)(H,43,49)(H,44,47)(H,51,52)
• InChIKey: OUMQRMREULYIBP-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 200.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.22
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 144964624) is 14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 CN(C(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C1C(=O)NCC(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2OC(=O)OC(C)(C)C.

What is the InChIKey of 14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 OUMQRMREULYIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClN4O10/c1-40(2,3)55-39(53)54-32-16-12-26-19-29(32)28-17-22(5-15-31(28)46)18-30(38(51)52)44-33(47)20-42-37(50)35(26)45(4)34(48)21-43-36(49)25-8-6-23(7-9-25)24-10-13-27(41)14-11-24/h5-17,19,30,35,46H,18,20-21H2,1-4H3,(H,42,50)(H,43,49)(H,44,47)(H,51,52).

What are the key properties of 14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 771.22 g/mol, XLogP of 4.86, 7 rotatable bonds, 5 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-hydroxy-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 144964624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).