2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid

C31H32ClFN4O6 — CID 89036854

IUPAC2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid
SMILESCCC(NC(=O)N1CC(NOc2ccc(F)cc2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C31H32ClFN4O6/c1-3-26(20-6-4-19(5-7-20)14-29(38)39)35-31(41)37-18-28(36-43-25-11-9-24(33)10-12-25)34-17-22(30(37)40)15-21-16-23(32)8-13-27(21)42-2/h4-13,16,22,26H,3,14-15,17-18H2,1-2H3,(H,34,36)(H,35,41)(H,38,39)/t22-,26?/m1/s1
InChIKeyNOVVOASTCSEYES-FPSALIRRSA-N
MW611.07 g/mol
LogP4.96
Rot. Bonds10

About 2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid

2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid (PubChem CID 89036854) has the molecular formula C31H32ClFN4O6 and a molecular weight of 611.07 g/mol. Its IUPAC name is 2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid
PubChem CID89036854
Molecular FormulaC31H32ClFN4O6
Molecular Weight611.07 g/mol
Exact Mass610.20
IUPAC Name2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid
SMILESCCC(NC(=O)N1CC(NOc2ccc(F)cc2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C31H32ClFN4O6/c1-3-26(20-6-4-19(5-7-20)14-29(38)39)35-31(41)37-18-28(36-43-25-11-9-24(33)10-12-25)34-17-22(30(37)40)15-21-16-23(32)8-13-27(21)42-2/h4-13,16,22,26H,3,14-15,17-18H2,1-2H3,(H,34,36)(H,35,41)(H,38,39)/t22-,26?/m1/s1
InChIKeyNOVVOASTCSEYES-FPSALIRRSA-N
XLogP4.96
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.07
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid (CID 89036854) is 2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid is CCC(NC(=O)N1CC(NOc2ccc(F)cc2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid?
The InChIKey is NOVVOASTCSEYES-FPSALIRRSA-N. The full InChI is InChI=1S/C31H32ClFN4O6/c1-3-26(20-6-4-19(5-7-20)14-29(38)39)35-31(41)37-18-28(36-43-25-11-9-24(33)10-12-25)34-17-22(30(37)40)15-21-16-23(32)8-13-27(21)42-2/h4-13,16,22,26H,3,14-15,17-18H2,1-2H3,(H,34,36)(H,35,41)(H,38,39)/t22-,26?/m1/s1.
What are the key properties of 2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid?
2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid has a molecular weight of 611.07 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]phenyl]acetic acid is sourced from PubChem (CID 89036854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).