(4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid

C21H23N3O4 — CID 125150445

IUPAC(4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CC[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1)c1ccccc1
InChIInChI=1S/C21H23N3O4/c25-19-12-16(13-24(19)14-17-8-4-5-11-22-17)21(28)23-18(9-10-20(26)27)15-6-2-1-3-7-15/h1-8,11,16,18H,9-10,12-14H2,(H,23,28)(H,26,27)/t16-,18+/m1/s1
InChIKeyDJRJWRXKBXXDJW-AEFFLSMTSA-N
MW381.43 g/mol
LogP2.15
Rot. Bonds8

About (4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid

(4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 125150445) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
PubChem CID125150445
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CC[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1)c1ccccc1
InChIInChI=1S/C21H23N3O4/c25-19-12-16(13-24(19)14-17-8-4-5-11-22-17)21(28)23-18(9-10-20(26)27)15-6-2-1-3-7-15/h1-8,11,16,18H,9-10,12-14H2,(H,23,28)(H,26,27)/t16-,18+/m1/s1
InChIKeyDJRJWRXKBXXDJW-AEFFLSMTSA-N
XLogP2.15
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid with MolForge

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Related Compounds

(4R)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 125150447
(3R)-N-[(2R)-1-methoxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 95129903
(4R)-4-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 124626221
(4S)-4-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 124626219
4-[[[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136589
(3S)-N-(2-methylpentan-2-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 94356863
(2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 125153798
(3R)-5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 94125432
(3S)-5-oxo-N-[(1-phenylcyclopropyl)methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38825464
N-[4-(diethylamino)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183968
4-[(1-methyl-2-oxopiperidine-4-carbonyl)amino]-4-phenylbutanoic acid
CID 119201075
5-oxo-1-(pyridin-2-ylmethyl)-N-[2-[3-(trifluoromethyl)phenyl]propyl]pyrrolidine-3-carboxamide
CID 154838215

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid (CID 125150445) is (4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid is O=C(O)CC[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1)c1ccccc1.
What is the InChIKey of (4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid?
The InChIKey is DJRJWRXKBXXDJW-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-19-12-16(13-24(19)14-17-8-4-5-11-22-17)21(28)23-18(9-10-20(26)27)15-6-2-1-3-7-15/h1-8,11,16,18H,9-10,12-14H2,(H,23,28)(H,26,27)/t16-,18+/m1/s1.
What are the key properties of (4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid?
(4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 381.43 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 125150445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).