[3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate

C46H51ClN6O9 — CID 123907709

About [3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate

[3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate (PubChem CID 123907709) has the molecular formula C46H51ClN6O9 and a molecular weight of 867.40 g/mol. Its IUPAC name is [3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate.

Molecular Properties

• Compound Name: [3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate
• PubChem CID: 123907709
• Molecular Formula: C46H51ClN6O9
• Molecular Weight: 867.40 g/mol
• Exact Mass: 866.34
• IUPAC Name: [3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate
• SMILES: CC(=O)OCC(=O)CNC(=O)C1Cc2ccc(C)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/C46H51ClN6O9/c1-26-8-9-29-21-36(26)37-23-33(16-19-40(37)56)41(45(60)50-27(2)42(57)52-39(22-29)44(59)49-24-35(55)25-62-28(3)54)53(4)46(61)38(7-5-6-20-48)51-43(58)32-12-10-30(11-13-32)31-14-17-34(47)18-15-31/h8-19,21,23,27,38-39,41,56H,5-7,20,22,24-25,48H2,1-4H3,(H,49,59)(H,50,60)(H,51,58)(H,52,57)
• InChIKey: JVNJKFJKUWPVMC-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 226.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.40
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	6
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 [3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate?

The IUPAC name of [3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate (CID 123907709) is [3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate.

What is the SMILES notation for [3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate?

The canonical SMILES for [3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate is CC(=O)OCC(=O)CNC(=O)C1Cc2ccc(C)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 [3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate?

The InChIKey is JVNJKFJKUWPVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51ClN6O9/c1-26-8-9-29-21-36(26)37-23-33(16-19-40(37)56)41(45(60)50-27(2)42(57)52-39(22-29)44(59)49-24-35(55)25-62-28(3)54)53(4)46(61)38(7-5-6-20-48)51-43(58)32-12-10-30(11-13-32)31-14-17-34(47)18-15-31/h8-19,21,23,27,38-39,41,56H,5-7,20,22,24-25,48H2,1-4H3,(H,49,59)(H,50,60)(H,51,58)(H,52,57).

What are the key properties of [3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate?

[3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate has a molecular weight of 867.40 g/mol, XLogP of 3.91, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-3,11-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxopropyl] acetate is sourced from PubChem (CID 123907709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).