(4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid

C30H32N2O7S — CID 54038054

IUPAC(4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid
SMILESO=C(O)C(Cc1ccccc1)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C30H32N2O7S/c33-28(32-18-10-17-27(32)30(36)39-21-23-13-6-2-7-14-23)26(31-40(37,38)25-15-8-3-9-16-25)20-24(29(34)35)19-22-11-4-1-5-12-22/h1-9,11-16,24,26-27,31H,10,17-21H2,(H,34,35)/t24?,26-,27-/m0/s1
InChIKeyLKJDKABANBWRGD-AXJMSPCVSA-N
MW564.66 g/mol
LogP3.40
Rot. Bonds12

About (4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid

(4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid (PubChem CID 54038054) has the molecular formula C30H32N2O7S and a molecular weight of 564.66 g/mol. Its IUPAC name is (4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid
PubChem CID54038054
Molecular FormulaC30H32N2O7S
Molecular Weight564.66 g/mol
Exact Mass564.19
IUPAC Name(4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid
SMILESO=C(O)C(Cc1ccccc1)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C30H32N2O7S/c33-28(32-18-10-17-27(32)30(36)39-21-23-13-6-2-7-14-23)26(31-40(37,38)25-15-8-3-9-16-25)20-24(29(34)35)19-22-11-4-1-5-12-22/h1-9,11-16,24,26-27,31H,10,17-21H2,(H,34,35)/t24?,26-,27-/m0/s1
InChIKeyLKJDKABANBWRGD-AXJMSPCVSA-N
XLogP3.40
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 141451929
(4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid
CID 18642142
benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 14858848
benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 15385777
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157
benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 53473369
benzyl (2S)-1-[(2R)-3-hydroxy-2-(2-trimethylsilylethylsulfonylamino)propanoyl]piperidine-2-carboxylate
CID 11762453

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid?
The IUPAC name of (4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid (CID 54038054) is (4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid.
What is the SMILES notation for (4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid?
The canonical SMILES for (4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid is O=C(O)C(Cc1ccccc1)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of (4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid?
The InChIKey is LKJDKABANBWRGD-AXJMSPCVSA-N. The full InChI is InChI=1S/C30H32N2O7S/c33-28(32-18-10-17-27(32)30(36)39-21-23-13-6-2-7-14-23)26(31-40(37,38)25-15-8-3-9-16-25)20-24(29(34)35)19-22-11-4-1-5-12-22/h1-9,11-16,24,26-27,31H,10,17-21H2,(H,34,35)/t24?,26-,27-/m0/s1.
What are the key properties of (4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid?
(4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid has a molecular weight of 564.66 g/mol, XLogP of 3.40, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid is sourced from PubChem (CID 54038054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).