(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

C29H34N4O2 — CID 167175944

IUPAC(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3ccncc3)CN2C(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C29H34N4O2/c30-19-24-9-11-25(12-10-24)20-32-29(35)27-18-26(17-23-13-15-31-16-14-23)21-33(27)28(34)8-4-7-22-5-2-1-3-6-22/h1-3,5-6,9-16,26-27H,4,7-8,17-21,30H2,(H,32,35)/t26-,27+/m1/s1
InChIKeyRSQWDCIQLNXTOX-SXOMAYOGSA-N
MW470.62 g/mol
LogP3.64
Rot. Bonds10

About (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 167175944) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID167175944
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3ccncc3)CN2C(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C29H34N4O2/c30-19-24-9-11-25(12-10-24)20-32-29(35)27-18-26(17-23-13-15-31-16-14-23)21-33(27)28(34)8-4-7-22-5-2-1-3-6-22/h1-3,5-6,9-16,26-27H,4,7-8,17-21,30H2,(H,32,35)/t26-,27+/m1/s1
InChIKeyRSQWDCIQLNXTOX-SXOMAYOGSA-N
XLogP3.64
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 139553928
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
CID 149017652
N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 139554264
(2S,4R)-1-(2-aminoacetyl)-4-benzamido-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 67394023
1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 165163383
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide
CID 167175919
N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide
CID 165163474
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide
CID 155757082
N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 165163341
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide
CID 139553479
2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 164640384
1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58523168

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 167175944) is (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is NCc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3ccncc3)CN2C(=O)CCCc2ccccc2)cc1.
What is the InChIKey of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is RSQWDCIQLNXTOX-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H34N4O2/c30-19-24-9-11-25(12-10-24)20-32-29(35)27-18-26(17-23-13-15-31-16-14-23)21-33(27)28(34)8-4-7-22-5-2-1-3-6-22/h1-3,5-6,9-16,26-27H,4,7-8,17-21,30H2,(H,32,35)/t26-,27+/m1/s1.
What are the key properties of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167175944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).