(2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

C23H28N6O — CID 42407429

IUPAC(2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2C[C@@H](n3cnnn3)CN2CCCc2ccccc2)cc1
InChIInChI=1S/C23H28N6O/c1-18-9-11-20(12-10-18)15-24-23(30)22-14-21(29-17-25-26-27-29)16-28(22)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,17,21-22H,5,8,13-16H2,1H3,(H,24,30)/t21-,22+/m1/s1
InChIKeyFAFKUZMELCSPCM-YADHBBJMSA-N
MW404.52 g/mol
LogP2.55
Rot. Bonds8

About (2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

(2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 42407429) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is (2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID42407429
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name(2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2C[C@@H](n3cnnn3)CN2CCCc2ccccc2)cc1
InChIInChI=1S/C23H28N6O/c1-18-9-11-20(12-10-18)15-24-23(30)22-14-21(29-17-25-26-27-29)16-28(22)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,17,21-22H,5,8,13-16H2,1H3,(H,24,30)/t21-,22+/m1/s1
InChIKeyFAFKUZMELCSPCM-YADHBBJMSA-N
XLogP2.55
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-N-[(2-chlorophenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26363313
(2S,4S)-1-(furan-3-ylmethyl)-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 25365976
(2S,4S)-1-benzyl-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 25364191
(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26341828
(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26342872
(2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 42378304
(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26333159
(2S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 26338271
(2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 126467649
(3R,4S)-1-methyl-N-[(4-methylphenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 100816285
(2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 45185145
(2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
CID 137174966

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 42407429) is (2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is Cc1ccc(CNC(=O)[C@@H]2C[C@@H](n3cnnn3)CN2CCCc2ccccc2)cc1.
What is the InChIKey of (2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is FAFKUZMELCSPCM-YADHBBJMSA-N. The full InChI is InChI=1S/C23H28N6O/c1-18-9-11-20(12-10-18)15-24-23(30)22-14-21(29-17-25-26-27-29)16-28(22)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,17,21-22H,5,8,13-16H2,1H3,(H,24,30)/t21-,22+/m1/s1.
What are the key properties of (2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42407429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).