(2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C31H39N5O6 — CID 177375049

IUPAC(2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCN(C(C)=O)CC1
InChIInChI=1S/C31H39N5O6/c1-19(37)33-28(24-12-14-35(15-13-24)20(2)38)31(42)36-18-25(39)17-27(36)30(41)34-26(29(32)40)16-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-11,24-28,39H,12-18H2,1-2H3,(H2,32,40)(H,33,37)(H,34,41)/t25-,26-,27+,28+/m1/s1
InChIKeyHNWKFWHSWVFVML-VIJSPRBVSA-N
MW577.68 g/mol
LogP0.59
Rot. Bonds9

About (2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 177375049) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID177375049
Molecular FormulaC31H39N5O6
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCN(C(C)=O)CC1
InChIInChI=1S/C31H39N5O6/c1-19(37)33-28(24-12-14-35(15-13-24)20(2)38)31(42)36-18-25(39)17-27(36)30(41)34-26(29(32)40)16-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-11,24-28,39H,12-18H2,1-2H3,(H2,32,40)(H,33,37)(H,34,41)/t25-,26-,27+,28+/m1/s1
InChIKeyHNWKFWHSWVFVML-VIJSPRBVSA-N
XLogP0.59
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-1-[(2S)-2-acetamido-2-cyclobutylacetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 177375028
(2S,4R)-1-(2-acetamido-2-methylpropanoyl)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 177375014
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 164607744
(2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170425257
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163300554
(2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-(4,5-dimethyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170425259
(2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170425283
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[2-(1,3-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 177375057
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(6-chloro-2-pyridinyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 177375012
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpent-4-enoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163300693
(2S,4R)-1-[(2S)-2-(1-adamantyl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 170425275
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 177375075

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 177375049) is (2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCN(C(C)=O)CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is HNWKFWHSWVFVML-VIJSPRBVSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-19(37)33-28(24-12-14-35(15-13-24)20(2)38)31(42)36-18-25(39)17-27(36)30(41)34-26(29(32)40)16-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-11,24-28,39H,12-18H2,1-2H3,(H2,32,40)(H,33,37)(H,34,41)/t25-,26-,27+,28+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 577.68 g/mol, XLogP of 0.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-acetamido-2-(1-acetylpiperidin-4-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 177375049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).