(2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid

C31H28N2O4S — CID 24825777

IUPAC(2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid
SMILESO=C(O)[C@H](CSCc1ccccc1)NC(=O)N(Cc1ccccc1)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C31H28N2O4S/c34-29(27-18-10-17-26(19-27)25-15-8-3-9-16-25)33(20-23-11-4-1-5-12-23)31(37)32-28(30(35)36)22-38-21-24-13-6-2-7-14-24/h1-19,28H,20-22H2,(H,32,37)(H,35,36)/t28-/m0/s1
InChIKeyXJCCBBQLSNMISS-NDEPHWFRSA-N
MW524.64 g/mol
LogP6.09
Rot. Bonds10

About (2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid

(2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid (PubChem CID 24825777) has the molecular formula C31H28N2O4S and a molecular weight of 524.64 g/mol. Its IUPAC name is (2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid
PubChem CID24825777
Molecular FormulaC31H28N2O4S
Molecular Weight524.64 g/mol
Exact Mass524.18
IUPAC Name(2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid
SMILESO=C(O)[C@H](CSCc1ccccc1)NC(=O)N(Cc1ccccc1)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C31H28N2O4S/c34-29(27-18-10-17-26(19-27)25-15-8-3-9-16-25)33(20-23-11-4-1-5-12-23)31(37)32-28(30(35)36)22-38-21-24-13-6-2-7-14-24/h1-19,28H,20-22H2,(H,32,37)(H,35,36)/t28-/m0/s1
InChIKeyXJCCBBQLSNMISS-NDEPHWFRSA-N
XLogP6.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid (CID 24825777) is (2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid is O=C(O)[C@H](CSCc1ccccc1)NC(=O)N(Cc1ccccc1)C(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid?
The InChIKey is XJCCBBQLSNMISS-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H28N2O4S/c34-29(27-18-10-17-26(19-27)25-15-8-3-9-16-25)33(20-23-11-4-1-5-12-23)31(37)32-28(30(35)36)22-38-21-24-13-6-2-7-14-24/h1-19,28H,20-22H2,(H,32,37)(H,35,36)/t28-/m0/s1.
What are the key properties of (2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid?
(2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid has a molecular weight of 524.64 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[benzyl-(3-phenylbenzoyl)carbamoyl]amino]-3-benzylsulfanylpropanoic acid is sourced from PubChem (CID 24825777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).