5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid

C31H28Cl2N2O4 — CID 11953254

IUPAC5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid
SMILESCC#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O
InChIInChI=1S/C31H28Cl2N2O4/c1-3-6-21-8-17-27-26(19-21)30(38)35(20(2)22-9-13-24(32)14-10-22)29(23-11-15-25(33)16-12-23)31(39)34(27)18-5-4-7-28(36)37/h8-17,19-20,29H,4-5,7,18H2,1-2H3,(H,36,37)/t20-,29+/m1/s1
InChIKeyPOKSZIQBBZUBDJ-OLILMLBXSA-N
MW563.48 g/mol
LogP6.91
Rot. Bonds8

About 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid

5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid (PubChem CID 11953254) has the molecular formula C31H28Cl2N2O4 and a molecular weight of 563.48 g/mol. Its IUPAC name is 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid
PubChem CID11953254
Molecular FormulaC31H28Cl2N2O4
Molecular Weight563.48 g/mol
Exact Mass562.14
IUPAC Name5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid
SMILESCC#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O
InChIInChI=1S/C31H28Cl2N2O4/c1-3-6-21-8-17-27-26(19-21)30(38)35(20(2)22-9-13-24(32)14-10-22)29(23-11-15-25(33)16-12-23)31(39)34(27)18-5-4-7-28(36)37/h8-17,19-20,29H,4-5,7,18H2,1-2H3,(H,36,37)/t20-,29+/m1/s1
InChIKeyPOKSZIQBBZUBDJ-OLILMLBXSA-N
XLogP6.91
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.48
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The IUPAC name of 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid (CID 11953254) is 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The canonical SMILES for 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid is CC#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O.
What is the InChIKey of 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The InChIKey is POKSZIQBBZUBDJ-OLILMLBXSA-N. The full InChI is InChI=1S/C31H28Cl2N2O4/c1-3-6-21-8-17-27-26(19-21)30(38)35(20(2)22-9-13-24(32)14-10-22)29(23-11-15-25(33)16-12-23)31(39)34(27)18-5-4-7-28(36)37/h8-17,19-20,29H,4-5,7,18H2,1-2H3,(H,36,37)/t20-,29+/m1/s1.
What are the key properties of 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid has a molecular weight of 563.48 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-2,5-dioxo-7-prop-1-ynyl-3H-1,4-benzodiazepin-1-yl]pentanoic acid is sourced from PubChem (CID 11953254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).