(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide

C29H40N4O2 — CID 155757082

IUPAC(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide
SMILESNCc1ccc(CNC(=O)[C@@H]2C[C@H](C3CCCCC3)CN2C(=O)[C@H](N)CCc2ccccc2)cc1
InChIInChI=1S/C29H40N4O2/c30-18-22-11-13-23(14-12-22)19-32-28(34)27-17-25(24-9-5-2-6-10-24)20-33(27)29(35)26(31)16-15-21-7-3-1-4-8-21/h1,3-4,7-8,11-14,24-27H,2,5-6,9-10,15-20,30-31H2,(H,32,34)/t25-,26+,27-/m0/s1
InChIKeyFHGFMELXSSAAAU-VJGNERBWSA-N
MW476.67 g/mol
LogP3.52
Rot. Bonds9

About (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide

(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide (PubChem CID 155757082) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide
PubChem CID155757082
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide
SMILESNCc1ccc(CNC(=O)[C@@H]2C[C@H](C3CCCCC3)CN2C(=O)[C@H](N)CCc2ccccc2)cc1
InChIInChI=1S/C29H40N4O2/c30-18-22-11-13-23(14-12-22)19-32-28(34)27-17-25(24-9-5-2-6-10-24)20-33(27)29(35)26(31)16-15-21-7-3-1-4-8-21/h1,3-4,7-8,11-14,24-27H,2,5-6,9-10,15-20,30-31H2,(H,32,34)/t25-,26+,27-/m0/s1
InChIKeyFHGFMELXSSAAAU-VJGNERBWSA-N
XLogP3.52
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide
CID 165163474
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide
CID 167175919
(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
CID 175083881
N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 139554264
(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-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide
CID 139553479
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide
CID 156751054
(2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 165163433
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175811485
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 163447079
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
CID 149017652

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide (CID 155757082) is (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide is NCc1ccc(CNC(=O)[C@@H]2C[C@H](C3CCCCC3)CN2C(=O)[C@H](N)CCc2ccccc2)cc1.
What is the InChIKey of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide?
The InChIKey is FHGFMELXSSAAAU-VJGNERBWSA-N. The full InChI is InChI=1S/C29H40N4O2/c30-18-22-11-13-23(14-12-22)19-32-28(34)27-17-25(24-9-5-2-6-10-24)20-33(27)29(35)26(31)16-15-21-7-3-1-4-8-21/h1,3-4,7-8,11-14,24-27H,2,5-6,9-10,15-20,30-31H2,(H,32,34)/t25-,26+,27-/m0/s1.
What are the key properties of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide has a molecular weight of 476.67 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 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-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide is sourced from PubChem (CID 155757082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).