(2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide

C14H24ClN5O — CID 56708773

IUPAC(2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCCCCc1nc(Cl)c(CN2C[C@H](N)C[C@H]2C(=O)NC)[nH]1
InChIInChI=1S/C14H24ClN5O/c1-3-4-5-12-18-10(13(15)19-12)8-20-7-9(16)6-11(20)14(21)17-2/h9,11H,3-8,16H2,1-2H3,(H,17,21)(H,18,19)/t9-,11+/m1/s1
InChIKeyNRMRLONWKDXIAH-KOLCDFICSA-N
MW313.83 g/mol
LogP1.05
Rot. Bonds6

About (2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide

(2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56708773) has the molecular formula C14H24ClN5O and a molecular weight of 313.83 g/mol. Its IUPAC name is (2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56708773
Molecular FormulaC14H24ClN5O
Molecular Weight313.83 g/mol
Exact Mass313.17
IUPAC Name(2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCCCCc1nc(Cl)c(CN2C[C@H](N)C[C@H]2C(=O)NC)[nH]1
InChIInChI=1S/C14H24ClN5O/c1-3-4-5-12-18-10(13(15)19-12)8-20-7-9(16)6-11(20)14(21)17-2/h9,11H,3-8,16H2,1-2H3,(H,17,21)(H,18,19)/t9-,11+/m1/s1
InChIKeyNRMRLONWKDXIAH-KOLCDFICSA-N
XLogP1.05
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide (CID 56708773) is (2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide is CCCCc1nc(Cl)c(CN2C[C@H](N)C[C@H]2C(=O)NC)[nH]1.
What is the InChIKey of (2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is NRMRLONWKDXIAH-KOLCDFICSA-N. The full InChI is InChI=1S/C14H24ClN5O/c1-3-4-5-12-18-10(13(15)19-12)8-20-7-9(16)6-11(20)14(21)17-2/h9,11H,3-8,16H2,1-2H3,(H,17,21)(H,18,19)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 313.83 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56708773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).