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

C29H35N5O2 — CID 139553928

IUPAC(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3ccncc3)CN2C(=O)[C@H](N)CCc2ccccc2)cc1
InChIInChI=1S/C29H35N5O2/c30-18-23-6-8-24(9-7-23)19-33-28(35)27-17-25(16-22-12-14-32-15-13-22)20-34(27)29(36)26(31)11-10-21-4-2-1-3-5-21/h1-9,12-15,25-27H,10-11,16-20,30-31H2,(H,33,35)/t25-,26-,27+/m1/s1
InChIKeyPVPLQWRYVMMXQC-PFBJBMPXSA-N
MW485.63 g/mol
LogP2.58
Rot. Bonds10

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

(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 139553928) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID139553928
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3ccncc3)CN2C(=O)[C@H](N)CCc2ccccc2)cc1
InChIInChI=1S/C29H35N5O2/c30-18-23-6-8-24(9-7-23)19-33-28(35)27-17-25(16-22-12-14-32-15-13-22)20-34(27)29(36)26(31)11-10-21-4-2-1-3-5-21/h1-9,12-15,25-27H,10-11,16-20,30-31H2,(H,33,35)/t25-,26-,27+/m1/s1
InChIKeyPVPLQWRYVMMXQC-PFBJBMPXSA-N
XLogP2.58
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 167175944
(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
1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 165163383
1-[(2R)-2-amino-4-phenylbutanoyl]-4-(methoxymethyl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 162449960
4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 163447079
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide
CID 156751054
(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-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175811485
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 139553291

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 139553928) is (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is NCc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3ccncc3)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-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is PVPLQWRYVMMXQC-PFBJBMPXSA-N. The full InChI is InChI=1S/C29H35N5O2/c30-18-23-6-8-24(9-7-23)19-33-28(35)27-17-25(16-22-12-14-32-15-13-22)20-34(27)29(36)26(31)11-10-21-4-2-1-3-5-21/h1-9,12-15,25-27H,10-11,16-20,30-31H2,(H,33,35)/t25-,26-,27+/m1/s1.
What are the key properties of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).