(2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide

C28H29Cl2N3O4S — CID 10793236

IUPAC(2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H29Cl2N3O4S/c29-23-14-13-22(16-24(23)30)17-25(32-38(36,37)19-21-10-5-2-6-11-21)28(35)33-15-7-12-26(33)27(34)31-18-20-8-3-1-4-9-20/h1-6,8-11,13-14,16,25-26,32H,7,12,15,17-19H2,(H,31,34)/t25-,26+/m1/s1
InChIKeyDPAUUXUZXKZLOZ-FTJBHMTQSA-N
MW574.53 g/mol
LogP4.33
Rot. Bonds10

About (2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 10793236) has the molecular formula C28H29Cl2N3O4S and a molecular weight of 574.53 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID10793236
Molecular FormulaC28H29Cl2N3O4S
Molecular Weight574.53 g/mol
Exact Mass573.13
IUPAC Name(2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H29Cl2N3O4S/c29-23-14-13-22(16-24(23)30)17-25(32-38(36,37)19-21-10-5-2-6-11-21)28(35)33-15-7-12-26(33)27(34)31-18-20-8-3-1-4-9-20/h1-6,8-11,13-14,16,25-26,32H,7,12,15,17-19H2,(H,31,34)/t25-,26+/m1/s1
InChIKeyDPAUUXUZXKZLOZ-FTJBHMTQSA-N
XLogP4.33
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide (CID 10793236) is (2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide is O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DPAUUXUZXKZLOZ-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4S/c29-23-14-13-22(16-24(23)30)17-25(32-38(36,37)19-21-10-5-2-6-11-21)28(35)33-15-7-12-26(33)27(34)31-18-20-8-3-1-4-9-20/h1-6,8-11,13-14,16,25-26,32H,7,12,15,17-19H2,(H,31,34)/t25-,26+/m1/s1.
What are the key properties of (2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 574.53 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10793236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).