(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C29H37N3O3 — CID 11684332

IUPAC(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(C(=O)c2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C29H37N3O3/c1-20(30-2)28(34)31-26(21-11-5-3-6-12-21)29(35)32-18-10-17-25(32)23-15-9-16-24(19-23)27(33)22-13-7-4-8-14-22/h4,7-9,13-16,19-21,25-26,30H,3,5-6,10-12,17-18H2,1-2H3,(H,31,34)/t20-,25-,26-/m0/s1
InChIKeyVOQNQDGSABNMPI-XZZVZQAVSA-N
MW475.63 g/mol
LogP4.25
Rot. Bonds8

About (2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 11684332) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID11684332
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(C(=O)c2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C29H37N3O3/c1-20(30-2)28(34)31-26(21-11-5-3-6-12-21)29(35)32-18-10-17-25(32)23-15-9-16-24(19-23)27(33)22-13-7-4-8-14-22/h4,7-9,13-16,19-21,25-26,30H,3,5-6,10-12,17-18H2,1-2H3,(H,31,34)/t20-,25-,26-/m0/s1
InChIKeyVOQNQDGSABNMPI-XZZVZQAVSA-N
XLogP4.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide 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

N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 174565743
(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 54670462
(2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684438
N-[2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 73061087
N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 66889836
N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 25064708
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59787975
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943025
(2S)-N-[(1S)-2-[(2S)-2-[5-(4-tert-butylphenyl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 66889163
N-[1-cyclohexyl-2-[2-[5-(2,3-dihydroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25064715
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 44820627
(2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 66888978

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 11684332) is (2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(C(=O)c2ccccc2)c1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is VOQNQDGSABNMPI-XZZVZQAVSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-20(30-2)28(34)31-26(21-11-5-3-6-12-21)29(35)32-18-10-17-25(32)23-15-9-16-24(19-23)27(33)22-13-7-4-8-14-22/h4,7-9,13-16,19-21,25-26,30H,3,5-6,10-12,17-18H2,1-2H3,(H,31,34)/t20-,25-,26-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 475.63 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 11684332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).