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

C24H29N5O2 — CID 167175919

IUPAC(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide
SMILESN#CC1C[C@@H](C(=O)NCc2ccc(CN)cc2)N(C(=O)[C@H](N)CCc2ccccc2)C1
InChIInChI=1S/C24H29N5O2/c25-13-18-6-8-19(9-7-18)15-28-23(30)22-12-20(14-26)16-29(22)24(31)21(27)11-10-17-4-2-1-3-5-17/h1-9,20-22H,10-13,15-16,25,27H2,(H,28,30)/t20?,21-,22+/m1/s1
InChIKeyCTERVGQQADCTLE-PDQYLBCOSA-N
MW419.53 g/mol
LogP1.46
Rot. Bonds8

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

(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide (PubChem CID 167175919) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide
PubChem CID167175919
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide
SMILESN#CC1C[C@@H](C(=O)NCc2ccc(CN)cc2)N(C(=O)[C@H](N)CCc2ccccc2)C1
InChIInChI=1S/C24H29N5O2/c25-13-18-6-8-19(9-7-18)15-28-23(30)22-12-20(14-26)16-29(22)24(31)21(27)11-10-17-4-2-1-3-5-17/h1-9,20-22H,10-13,15-16,25,27H2,(H,28,30)/t20?,21-,22+/m1/s1
InChIKeyCTERVGQQADCTLE-PDQYLBCOSA-N
XLogP1.46
TPSA125.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
CID 149017652
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-[[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
9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 167532192
[1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid
CID 139534380
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide
CID 156751054
4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 163447079
(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104984416

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide (CID 167175919) is (2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide is N#CC1C[C@@H](C(=O)NCc2ccc(CN)cc2)N(C(=O)[C@H](N)CCc2ccccc2)C1.
What is the InChIKey of (2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide?
The InChIKey is CTERVGQQADCTLE-PDQYLBCOSA-N. The full InChI is InChI=1S/C24H29N5O2/c25-13-18-6-8-19(9-7-18)15-28-23(30)22-12-20(14-26)16-29(22)24(31)21(27)11-10-17-4-2-1-3-5-17/h1-9,20-22H,10-13,15-16,25,27H2,(H,28,30)/t20?,21-,22+/m1/s1.
What are the key properties of (2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide?
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide is sourced from PubChem (CID 167175919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).