(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

C29H32N6O2 — CID 26333159

IUPAC(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1C[C@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2C)cc1
InChIInChI=1S/C29H32N6O2/c1-21-7-3-5-9-26(21)23-13-11-22(12-14-23)18-34-19-25(35-20-31-32-33-35)17-27(34)29(36)30-16-15-24-8-4-6-10-28(24)37-2/h3-14,20,25,27H,15-19H2,1-2H3,(H,30,36)/t25-,27-/m0/s1
InChIKeyHIEAKMOYPHQJLW-BDYUSTAISA-N
MW496.62 g/mol
LogP3.83
Rot. Bonds9

About (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 26333159) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID26333159
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1C[C@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2C)cc1
InChIInChI=1S/C29H32N6O2/c1-21-7-3-5-9-26(21)23-13-11-22(12-14-23)18-34-19-25(35-20-31-32-33-35)17-27(34)29(36)30-16-15-24-8-4-6-10-28(24)37-2/h3-14,20,25,27H,15-19H2,1-2H3,(H,30,36)/t25-,27-/m0/s1
InChIKeyHIEAKMOYPHQJLW-BDYUSTAISA-N
XLogP3.83
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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,4S)-1-(furan-3-ylmethyl)-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 25365976
(2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42376870
(2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42407429
(2S,4S)-N-[(2-chlorophenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26363313
(2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 45185145
N-[2-(2-methoxyphenyl)ethyl]-2-(tetrazol-1-yl)acetamide
CID 78779713
(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307082
cis-(1R,2S)-2-[2-(2-methoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124674779
1-N-(3-chloro-4-methylphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109137853
methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45220969

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 26333159) is (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is COc1ccccc1CCNC(=O)[C@@H]1C[C@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2C)cc1.
What is the InChIKey of (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is HIEAKMOYPHQJLW-BDYUSTAISA-N. The full InChI is InChI=1S/C29H32N6O2/c1-21-7-3-5-9-26(21)23-13-11-22(12-14-23)18-34-19-25(35-20-31-32-33-35)17-27(34)29(36)30-16-15-24-8-4-6-10-28(24)37-2/h3-14,20,25,27H,15-19H2,1-2H3,(H,30,36)/t25-,27-/m0/s1.
What are the key properties of (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 26333159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).