(2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

C31H30N6O2 — CID 45185145

IUPAC(2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc12
InChIInChI=1S/C31H30N6O2/c1-39-29-17-16-24(26-14-8-9-15-27(26)29)19-36-20-25(37-21-32-34-35-37)18-28(36)31(38)33-30(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-17,21,25,28,30H,18-20H2,1H3,(H,33,38)/t25-,28+/m1/s1
InChIKeyZUPJPPATGXCEBH-NAKRPHOHSA-N
MW518.62 g/mol
LogP4.56
Rot. Bonds8

About (2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

(2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 45185145) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is (2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID45185145
Molecular FormulaC31H30N6O2
Molecular Weight518.62 g/mol
Exact Mass518.24
IUPAC Name(2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc12
InChIInChI=1S/C31H30N6O2/c1-39-29-17-16-24(26-14-8-9-15-27(26)29)19-36-20-25(37-21-32-34-35-37)18-28(36)31(38)33-30(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-17,21,25,28,30H,18-20H2,1H3,(H,33,38)/t25-,28+/m1/s1
InChIKeyZUPJPPATGXCEBH-NAKRPHOHSA-N
XLogP4.56
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-N-benzhydryl-1-(naphthalen-2-ylmethyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42538957
(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26341828
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42162470
(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26333159
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45207428
(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 42165146
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45183877
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-[(4-methoxynaphthalen-1-yl)methylamino]pyrrolidine-2-carboxamide
CID 118757919
methyl (2R,4S)-4-hydroxy-1-[(4-methoxynaphthalen-1-yl)methyl]piperidine-2-carboxylate
CID 50966992
(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26342872
1-[(4-methoxynaphthalen-1-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125443
azepan-1-yl-[(2S,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone
CID 42424341

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 45185145) is (2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is COc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc12.
What is the InChIKey of (2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is ZUPJPPATGXCEBH-NAKRPHOHSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-39-29-17-16-24(26-14-8-9-15-27(26)29)19-36-20-25(37-21-32-34-35-37)18-28(36)31(38)33-30(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-17,21,25,28,30H,18-20H2,1H3,(H,33,38)/t25-,28+/m1/s1.
What are the key properties of (2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45185145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).