(2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen

C19H31N5O2 — CID 131719114

IUPAC(2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen
SMILESCC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@@H](N)Cc1ccccc1.N#N
InChIInChI=1S/C19H31N3O2.N2/c1-19(2,3)21-18(24)16-10-7-11-22(16)13-17(23)15(20)12-14-8-5-4-6-9-14;1-2/h4-6,8-9,15-17,23H,7,10-13,20H2,1-3H3,(H,21,24);/t15-,16-,17+;/m0./s1
InChIKeyGQVVMUZNYAPSJB-JDFMPCBTSA-N
MW361.49 g/mol
LogP1.33
Rot. Bonds6

About (2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen

(2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen (PubChem CID 131719114) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen.

Molecular Properties

Compound Name(2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen
PubChem CID131719114
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name(2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen
SMILESCC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@@H](N)Cc1ccccc1.N#N
InChIInChI=1S/C19H31N3O2.N2/c1-19(2,3)21-18(24)16-10-7-11-22(16)13-17(23)15(20)12-14-8-5-4-6-9-14;1-2/h4-6,8-9,15-17,23H,7,10-13,20H2,1-3H3,(H,21,24);/t15-,16-,17+;/m0./s1
InChIKeyGQVVMUZNYAPSJB-JDFMPCBTSA-N
XLogP1.33
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide
CID 70047046
tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 15546771
(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide
CID 10837115
(3aR,7aS)-5-(3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine-6-carboxamide
CID 59041396
(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
CID 10813611
(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide
CID 10743005
(2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride
CID 86748768
benzyl N-[(2S,3R)-4-[(2S,4R)-4-benzyl-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 503168
benzyl N-[(2S,3R)-4-[(3R,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 15487220
(3S,4aS,8aS)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylsulfanylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 10574812
(2S)-1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide
CID 67722455
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-aminobutanediamide
CID 10098023

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen?
The IUPAC name of (2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen (CID 131719114) is (2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen.
What is the SMILES notation for (2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen?
The canonical SMILES for (2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen is CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@@H](N)Cc1ccccc1.N#N.
What is the InChIKey of (2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen?
The InChIKey is GQVVMUZNYAPSJB-JDFMPCBTSA-N. The full InChI is InChI=1S/C19H31N3O2.N2/c1-19(2,3)21-18(24)16-10-7-11-22(16)13-17(23)15(20)12-14-8-5-4-6-9-14;1-2/h4-6,8-9,15-17,23H,7,10-13,20H2,1-3H3,(H,21,24);/t15-,16-,17+;/m0./s1.
What are the key properties of (2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen?
(2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen has a molecular weight of 361.49 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen is sourced from PubChem (CID 131719114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).