(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide

C26H34N4O2 — CID 10530662

IUPAC(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide
SMILESNC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](c2ccccc2)c2ccccn2)CC1
InChIInChI=1S/C26H34N4O2/c27-21-13-11-19(12-14-21)18-29-26(32)24-10-6-16-30(24)25(31)17-22(20-7-2-1-3-8-20)23-9-4-5-15-28-23/h1-5,7-9,15,19,21-22,24H,6,10-14,16-18,27H2,(H,29,32)/t19?,21?,22-,24-/m0/s1
InChIKeyRNMRZBAGAMQNNF-URGYPUAASA-N
MW434.58 g/mol
LogP3.23
Rot. Bonds7

About (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 10530662) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID10530662
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide
SMILESNC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](c2ccccc2)c2ccccn2)CC1
InChIInChI=1S/C26H34N4O2/c27-21-13-11-19(12-14-21)18-29-26(32)24-10-6-16-30(24)25(31)17-22(20-7-2-1-3-8-20)23-9-4-5-15-28-23/h1-5,7-9,15,19,21-22,24H,6,10-14,16-18,27H2,(H,29,32)/t19?,21?,22-,24-/m0/s1
InChIKeyRNMRZBAGAMQNNF-URGYPUAASA-N
XLogP3.23
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 70101228
N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 10411396
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 10071533
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23560056
5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid
CID 66854866
1-(3-amino-3-phenylpropanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60953494
1-(2-aminoacetyl)-N-(1-phenyl-2-pyridin-2-ylethyl)piperidine-2-carboxamide
CID 134541281
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
1-(2-benzhydryloxyacetyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669330
(2S)-N-(cyclobutylmethyl)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 94447730
1-(dipyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 3571659

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide (CID 10530662) is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide is NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](c2ccccc2)c2ccccn2)CC1.
What is the InChIKey of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is RNMRZBAGAMQNNF-URGYPUAASA-N. The full InChI is InChI=1S/C26H34N4O2/c27-21-13-11-19(12-14-21)18-29-26(32)24-10-6-16-30(24)25(31)17-22(20-7-2-1-3-8-20)23-9-4-5-15-28-23/h1-5,7-9,15,19,21-22,24H,6,10-14,16-18,27H2,(H,29,32)/t19?,21?,22-,24-/m0/s1.
What are the key properties of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10530662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).