4-[(1R)-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]-2-hydroxybenzoic acid

C30H30ClFN4O7 — CID 88994624

IUPAC4-[(1R)-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]-2-hydroxybenzoic acid
SMILESCC[C@@H](NC(=O)N1CC(NOc2ccc(F)cc2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C30H30ClFN4O7/c1-3-24(17-4-10-23(29(39)40)25(37)14-17)34-30(41)36-16-27(35-43-22-8-6-21(32)7-9-22)33-15-19(28(36)38)12-18-13-20(31)5-11-26(18)42-2/h4-11,13-14,19,24,37H,3,12,15-16H2,1-2H3,(H,33,35)(H,34,41)(H,39,40)/t19-,24-/m1/s1
InChIKeyMHBWJPMRTDWWOT-NTKDMRAZSA-N
MW613.04 g/mol
LogP4.74
Rot. Bonds9

About 4-[(1R)-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]-2-hydroxybenzoic acid

4-[(1R)-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]-2-hydroxybenzoic acid (PubChem CID 88994624) has the molecular formula C30H30ClFN4O7 and a molecular weight of 613.04 g/mol. Its IUPAC name is 4-[(1R)-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]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(1R)-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]-2-hydroxybenzoic acid
PubChem CID88994624
Molecular FormulaC30H30ClFN4O7
Molecular Weight613.04 g/mol
Exact Mass612.18
IUPAC Name4-[(1R)-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]-2-hydroxybenzoic acid
SMILESCC[C@@H](NC(=O)N1CC(NOc2ccc(F)cc2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C30H30ClFN4O7/c1-3-24(17-4-10-23(29(39)40)25(37)14-17)34-30(41)36-16-27(35-43-22-8-6-21(32)7-9-22)33-15-19(28(36)38)12-18-13-20(31)5-11-26(18)42-2/h4-11,13-14,19,24,37H,3,12,15-16H2,1-2H3,(H,33,35)(H,34,41)(H,39,40)/t19-,24-/m1/s1
InChIKeyMHBWJPMRTDWWOT-NTKDMRAZSA-N
XLogP4.74
TPSA149.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.04
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 4-[(1R)-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]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(1R)-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]-2-hydroxybenzoic acid (CID 88994624) is 4-[(1R)-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]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(1R)-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]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(1R)-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]-2-hydroxybenzoic acid is CC[C@@H](NC(=O)N1CC(NOc2ccc(F)cc2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[(1R)-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]-2-hydroxybenzoic acid?
The InChIKey is MHBWJPMRTDWWOT-NTKDMRAZSA-N. The full InChI is InChI=1S/C30H30ClFN4O7/c1-3-24(17-4-10-23(29(39)40)25(37)14-17)34-30(41)36-16-27(35-43-22-8-6-21(32)7-9-22)33-15-19(28(36)38)12-18-13-20(31)5-11-26(18)42-2/h4-11,13-14,19,24,37H,3,12,15-16H2,1-2H3,(H,33,35)(H,34,41)(H,39,40)/t19-,24-/m1/s1.
What are the key properties of 4-[(1R)-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]-2-hydroxybenzoic acid?
4-[(1R)-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]-2-hydroxybenzoic acid has a molecular weight of 613.04 g/mol, XLogP of 4.74, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-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]-2-hydroxybenzoic acid is sourced from PubChem (CID 88994624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).