(2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide

C20H26N4O4 — CID 22846126

IUPAC(2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide
SMILESC[C@@H]1CC(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C20H26N4O4/c1-12-10-16(25)23-17(12)19(27)22-14(11-13-6-3-2-4-7-13)20(28)24-9-5-8-15(24)18(21)26/h2-4,6-7,12,14-15,17H,5,8-11H2,1H3,(H2,21,26)(H,22,27)(H,23,25)/t12-,14+,15+,17+/m1/s1
InChIKeyPXSJPQIFKMKIIB-DYWXZXKOSA-N
MW386.45 g/mol
LogP-0.29
Rot. Bonds6

About (2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide

(2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 22846126) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide
PubChem CID22846126
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name(2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide
SMILESC[C@@H]1CC(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C20H26N4O4/c1-12-10-16(25)23-17(12)19(27)22-14(11-13-6-3-2-4-7-13)20(28)24-9-5-8-15(24)18(21)26/h2-4,6-7,12,14-15,17H,5,8-11H2,1H3,(H2,21,26)(H,22,27)(H,23,25)/t12-,14+,15+,17+/m1/s1
InChIKeyPXSJPQIFKMKIIB-DYWXZXKOSA-N
XLogP-0.29
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide
CID 70109005
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976
N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide
CID 54241739
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 94480252
2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-phenylpropanoic acid
CID 70044514
1-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 85165337
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
3-amino-4-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251982

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide (CID 22846126) is (2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide is C[C@@H]1CC(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is PXSJPQIFKMKIIB-DYWXZXKOSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-12-10-16(25)23-17(12)19(27)22-14(11-13-6-3-2-4-7-13)20(28)24-9-5-8-15(24)18(21)26/h2-4,6-7,12,14-15,17H,5,8-11H2,1H3,(H2,21,26)(H,22,27)(H,23,25)/t12-,14+,15+,17+/m1/s1.
What are the key properties of (2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide?
(2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 386.45 g/mol, XLogP of -0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 22846126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).