(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid

C31H39N3O5 — CID 70414982

IUPAC(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid
SMILESC[C@H](NCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CC(C2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C31H39N3O5/c1-21(30(37)34-20-25(18-27(34)31(38)39)23-13-7-3-8-14-23)32-19-28(35)26(17-22-11-5-2-6-12-22)33-29(36)24-15-9-4-10-16-24/h2,4-6,9-12,15-16,21,23,25-27,32H,3,7-8,13-14,17-20H2,1H3,(H,33,36)(H,38,39)/t21-,25?,26?,27-/m0/s1
InChIKeyRGJVFHLQKFLUPA-LLAPMXRRSA-N
MW533.67 g/mol
LogP3.46
Rot. Bonds11

About (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid (PubChem CID 70414982) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid
PubChem CID70414982
Molecular FormulaC31H39N3O5
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC Name(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid
SMILESC[C@H](NCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CC(C2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C31H39N3O5/c1-21(30(37)34-20-25(18-27(34)31(38)39)23-13-7-3-8-14-23)32-19-28(35)26(17-22-11-5-2-6-12-22)33-29(36)24-15-9-4-10-16-24/h2,4-6,9-12,15-16,21,23,25-27,32H,3,7-8,13-14,17-20H2,1H3,(H,33,36)(H,38,39)/t21-,25?,26?,27-/m0/s1
InChIKeyRGJVFHLQKFLUPA-LLAPMXRRSA-N
XLogP3.46
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid (CID 70414982) is (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid is C[C@H](NCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CC(C2CCCCC2)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid?
The InChIKey is RGJVFHLQKFLUPA-LLAPMXRRSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-21(30(37)34-20-25(18-27(34)31(38)39)23-13-7-3-8-14-23)32-19-28(35)26(17-22-11-5-2-6-12-22)33-29(36)24-15-9-4-10-16-24/h2,4-6,9-12,15-16,21,23,25-27,32H,3,7-8,13-14,17-20H2,1H3,(H,33,36)(H,38,39)/t21-,25?,26?,27-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid has a molecular weight of 533.67 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70414982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).