[(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate

C31H28F2N2O5S — CID 150710755

IUPAC[(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESO=C(N[C@@H](COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1F)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H28F2N2O5S/c32-25-16-17-29(27(33)20-25)41(38,39)35-28(19-23-12-6-2-7-13-23)31(37)40-21-26(18-22-10-4-1-5-11-22)34-30(36)24-14-8-3-9-15-24/h1-17,20,26,28,35H,18-19,21H2,(H,34,36)/t26-,28-/m1/s1
InChIKeyJNVGJHLJLGCVRJ-IXCJQBJRSA-N
MW578.64 g/mol
LogP4.44
Rot. Bonds12

About [(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate

[(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 150710755) has the molecular formula C31H28F2N2O5S and a molecular weight of 578.64 g/mol. Its IUPAC name is [(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID150710755
Molecular FormulaC31H28F2N2O5S
Molecular Weight578.64 g/mol
Exact Mass578.17
IUPAC Name[(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESO=C(N[C@@H](COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1F)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H28F2N2O5S/c32-25-16-17-29(27(33)20-25)41(38,39)35-28(19-23-12-6-2-7-13-23)31(37)40-21-26(18-22-10-4-1-5-11-22)34-30(36)24-14-8-3-9-15-24/h1-17,20,26,28,35H,18-19,21H2,(H,34,36)/t26-,28-/m1/s1
InChIKeyJNVGJHLJLGCVRJ-IXCJQBJRSA-N
XLogP4.44
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.64
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate with MolForge

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Related Compounds

[(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 150330991
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3825540
[(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 151435592
(2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2123699
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 57403592
(2-benzamido-3-phenylpropyl) 2-[(3-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 76535138
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(3-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 57396637
methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 45479958
[(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 57393139
[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
CID 156698255
[(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
CID 156698276
[(2S)-2-benzamido-3-phenylpropyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 127025927

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of [(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate (CID 150710755) is [(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for [(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for [(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate is O=C(N[C@@H](COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1F)Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is JNVGJHLJLGCVRJ-IXCJQBJRSA-N. The full InChI is InChI=1S/C31H28F2N2O5S/c32-25-16-17-29(27(33)20-25)41(38,39)35-28(19-23-12-6-2-7-13-23)31(37)40-21-26(18-22-10-4-1-5-11-22)34-30(36)24-14-8-3-9-15-24/h1-17,20,26,28,35H,18-19,21H2,(H,34,36)/t26-,28-/m1/s1.
What are the key properties of [(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate?
[(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 578.64 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 150710755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).