(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide

C23H35N3O4 — CID 147474928

IUPAC(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide
SMILESCC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H]1CNC[C@@H]1c1ccccc1)[C@H](C)O
InChIInChI=1S/C23H35N3O4/c1-14(2)22(29)20(9-10-24)26-23(30)17(15(3)27)11-21(28)19-13-25-12-18(19)16-7-5-4-6-8-16/h4-8,14-15,17-20,25,27H,9-13,24H2,1-3H3,(H,26,30)/t15-,17-,18+,19-,20-/m0/s1
InChIKeyFCMRFTSTDURGPX-UVBQOVKKSA-N
MW417.55 g/mol
LogP1.00
Rot. Bonds11

About (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide

(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide (PubChem CID 147474928) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide
PubChem CID147474928
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide
SMILESCC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H]1CNC[C@@H]1c1ccccc1)[C@H](C)O
InChIInChI=1S/C23H35N3O4/c1-14(2)22(29)20(9-10-24)26-23(30)17(15(3)27)11-21(28)19-13-25-12-18(19)16-7-5-4-6-8-16/h4-8,14-15,17-20,25,27H,9-13,24H2,1-3H3,(H,26,30)/t15-,17-,18+,19-,20-/m0/s1
InChIKeyFCMRFTSTDURGPX-UVBQOVKKSA-N
XLogP1.00
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide 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)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide
CID 158153804
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide
CID 157232311
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide
CID 158185680
(2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide
CID 160674900
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide
CID 126693545
(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide
CID 134219531
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide
CID 126694008
(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide
CID 157346241
benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate
CID 139469306
(3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 139469267
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide
CID 126694000
(3S,4R)-4-phenyl-N-(4-phenylphenyl)pyrrolidine-3-carboxamide
CID 158843512

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide?
The IUPAC name of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide (CID 147474928) is (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide?
The canonical SMILES for (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide is CC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H]1CNC[C@@H]1c1ccccc1)[C@H](C)O.
What is the InChIKey of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide?
The InChIKey is FCMRFTSTDURGPX-UVBQOVKKSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-14(2)22(29)20(9-10-24)26-23(30)17(15(3)27)11-21(28)19-13-25-12-18(19)16-7-5-4-6-8-16/h4-8,14-15,17-20,25,27H,9-13,24H2,1-3H3,(H,26,30)/t15-,17-,18+,19-,20-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide?
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide has a molecular weight of 417.55 g/mol, XLogP of 1.00, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide is sourced from PubChem (CID 147474928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).