(2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

C31H24Cl2FN3O3 — CID 70017708

IUPAC(2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESCN1C(=O)[C@@H](NC(=O)[C@@H](c2ccc(F)cc2)[C@H](O)c2ccc(Cl)c(Cl)c2)N=Cc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C31H24Cl2FN3O3/c1-37-26-16-20(18-5-3-2-4-6-18)7-8-22(26)17-35-29(31(37)40)36-30(39)27(19-9-12-23(34)13-10-19)28(38)21-11-14-24(32)25(33)15-21/h2-17,27-29,38H,1H3,(H,36,39)/t27-,28+,29+/m0/s1
InChIKeySEWYGSRGDQUJOM-ZGIBFIJWSA-N
MW576.46 g/mol
LogP6.15
Rot. Bonds6

About (2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

(2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 70017708) has the molecular formula C31H24Cl2FN3O3 and a molecular weight of 576.46 g/mol. Its IUPAC name is (2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID70017708
Molecular FormulaC31H24Cl2FN3O3
Molecular Weight576.46 g/mol
Exact Mass575.12
IUPAC Name(2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESCN1C(=O)[C@@H](NC(=O)[C@@H](c2ccc(F)cc2)[C@H](O)c2ccc(Cl)c(Cl)c2)N=Cc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C31H24Cl2FN3O3/c1-37-26-16-20(18-5-3-2-4-6-18)7-8-22(26)17-35-29(31(37)40)36-30(39)27(19-9-12-23(34)13-10-19)28(38)21-11-14-24(32)25(33)15-21/h2-17,27-29,38H,1H3,(H,36,39)/t27-,28+,29+/m0/s1
InChIKeySEWYGSRGDQUJOM-ZGIBFIJWSA-N
XLogP6.15
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.46
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 70017708) is (2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is CN1C(=O)[C@@H](NC(=O)[C@@H](c2ccc(F)cc2)[C@H](O)c2ccc(Cl)c(Cl)c2)N=Cc2ccc(-c3ccccc3)cc21.
What is the InChIKey of (2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is SEWYGSRGDQUJOM-ZGIBFIJWSA-N. The full InChI is InChI=1S/C31H24Cl2FN3O3/c1-37-26-16-20(18-5-3-2-4-6-18)7-8-22(26)17-35-29(31(37)40)36-30(39)27(19-9-12-23(34)13-10-19)28(38)21-11-14-24(32)25(33)15-21/h2-17,27-29,38H,1H3,(H,36,39)/t27-,28+,29+/m0/s1.
What are the key properties of (2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
(2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 576.46 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 70017708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).