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

C30H26Cl2N2O4 — CID 11706629

IUPAC5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
SMILESC#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O
InChIInChI=1S/C30H26Cl2N2O4/c1-3-20-7-16-26-25(18-20)29(37)34(19(2)21-8-12-23(31)13-9-21)28(22-10-14-24(32)15-11-22)30(38)33(26)17-5-4-6-27(35)36/h1,7-16,18-19,28H,4-6,17H2,2H3,(H,35,36)/t19-,28+/m1/s1
InChIKeyWRGLVOHNHGTKTI-GDJIYFAZSA-N
MW549.45 g/mol
LogP6.52
Rot. Bonds8

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

5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid (PubChem CID 11706629) has the molecular formula C30H26Cl2N2O4 and a molecular weight of 549.45 g/mol. Its IUPAC name is 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
PubChem CID11706629
Molecular FormulaC30H26Cl2N2O4
Molecular Weight549.45 g/mol
Exact Mass548.13
IUPAC Name5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
SMILESC#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O
InChIInChI=1S/C30H26Cl2N2O4/c1-3-20-7-16-26-25(18-20)29(37)34(19(2)21-8-12-23(31)13-9-21)28(22-10-14-24(32)15-11-22)30(38)33(26)17-5-4-6-27(35)36/h1,7-16,18-19,28H,4-6,17H2,2H3,(H,35,36)/t19-,28+/m1/s1
InChIKeyWRGLVOHNHGTKTI-GDJIYFAZSA-N
XLogP6.52
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.45
LogP ≤ 56.52
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]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The IUPAC name of 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid (CID 11706629) is 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-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]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The canonical SMILES for 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid is C#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]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The InChIKey is WRGLVOHNHGTKTI-GDJIYFAZSA-N. The full InChI is InChI=1S/C30H26Cl2N2O4/c1-3-20-7-16-26-25(18-20)29(37)34(19(2)21-8-12-23(31)13-9-21)28(22-10-14-24(32)15-11-22)30(38)33(26)17-5-4-6-27(35)36/h1,7-16,18-19,28H,4-6,17H2,2H3,(H,35,36)/t19-,28+/m1/s1.
What are the key properties of 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid has a molecular weight of 549.45 g/mol, XLogP of 6.52, 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]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid is sourced from PubChem (CID 11706629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).