2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid

C46H51ClN6O10 — CID 123789838

About 2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid

2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid (PubChem CID 123789838) has the molecular formula C46H51ClN6O10 and a molecular weight of 883.40 g/mol. Its IUPAC name is 2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid
• PubChem CID: 123789838
• Molecular Formula: C46H51ClN6O10
• Molecular Weight: 883.40 g/mol
• Exact Mass: 882.34
• IUPAC Name: 2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid
• SMILES: CC(=O)C(C)NC(=O)C1Cc2ccc(O)c(c2)-c2cc(ccc2OCC(=O)O)C(N(C)C(=O)C(CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)NC(C)C(=O)N1
• InChI: InChI=1S/C46H51ClN6O10/c1-25(27(3)54)49-44(60)37-22-28-8-18-38(55)34(21-28)35-23-32(15-19-39(35)63-24-40(56)57)41(45(61)50-26(2)42(58)52-37)53(4)46(62)36(7-5-6-20-48)51-43(59)31-11-9-29(10-12-31)30-13-16-33(47)17-14-30/h8-19,21,23,25-26,36-37,41,55H,5-7,20,22,24,48H2,1-4H3,(H,49,60)(H,50,61)(H,51,59)(H,52,58)(H,56,57)
• InChIKey: PFEKTANSPQSHAX-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 246.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.40
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	7
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 2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid?

The IUPAC name of 2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid (CID 123789838) is 2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid?

The canonical SMILES for 2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid is CC(=O)C(C)NC(=O)C1Cc2ccc(O)c(c2)-c2cc(ccc2OCC(=O)O)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 2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid?

The InChIKey is PFEKTANSPQSHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51ClN6O10/c1-25(27(3)54)49-44(60)37-22-28-8-18-38(55)34(21-28)35-23-32(15-19-39(35)63-24-40(56)57)41(45(61)50-26(2)42(58)52-37)53(4)46(62)36(7-5-6-20-48)51-43(59)31-11-9-29(10-12-31)30-13-16-33(47)17-14-30/h8-19,21,23,25-26,36-37,41,55H,5-7,20,22,24,48H2,1-4H3,(H,49,60)(H,50,61)(H,51,59)(H,52,58)(H,56,57).

What are the key properties of 2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid?

2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid has a molecular weight of 883.40 g/mol, XLogP of 3.91, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-hydroxy-10-methyl-8,11-dioxo-13-(3-oxobutan-2-ylcarbamoyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]acetic acid is sourced from PubChem (CID 123789838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).