(2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide

C20H31N3O3 — CID 101041451

IUPAC(2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCCC(C)C
InChIInChI=1S/C20H31N3O3/c1-14(2)9-10-22-19(25)18-12-16(24)13-23(18)20(26)17(21-3)11-15-7-5-4-6-8-15/h4-8,14,16-18,21,24H,9-13H2,1-3H3,(H,22,25)/t16-,17+,18+/m0/s1
InChIKeyHRYFNSZULUKKPZ-RCCFBDPRSA-N
MW361.49 g/mol
LogP0.94
Rot. Bonds8

About (2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide

(2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide (PubChem CID 101041451) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is (2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
PubChem CID101041451
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name(2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCCC(C)C
InChIInChI=1S/C20H31N3O3/c1-14(2)9-10-22-19(25)18-12-16(24)13-23(18)20(26)17(21-3)11-15-7-5-4-6-8-15/h4-8,14,16-18,21,24H,9-13H2,1-3H3,(H,22,25)/t16-,17+,18+/m0/s1
InChIKeyHRYFNSZULUKKPZ-RCCFBDPRSA-N
XLogP0.94
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide (CID 101041451) is (2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCCC(C)C.
What is the InChIKey of (2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide?
The InChIKey is HRYFNSZULUKKPZ-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-14(2)9-10-22-19(25)18-12-16(24)13-23(18)20(26)17(21-3)11-15-7-5-4-6-8-15/h4-8,14,16-18,21,24H,9-13H2,1-3H3,(H,22,25)/t16-,17+,18+/m0/s1.
What are the key properties of (2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide?
(2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-hydroxy-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 101041451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).