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

C28H30N6O2 — CID 26341828

IUPAC(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1C[C@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H30N6O2/c1-36-27-10-6-5-9-24(27)15-16-29-28(35)26-17-25(34-20-30-31-32-34)19-33(26)18-21-11-13-23(14-12-21)22-7-3-2-4-8-22/h2-14,20,25-26H,15-19H2,1H3,(H,29,35)/t25-,26-/m0/s1
InChIKeyWHCQHTOLRSGARU-UIOOFZCWSA-N
MW482.59 g/mol
LogP3.52
Rot. Bonds9

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

(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 26341828) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID26341828
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1C[C@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H30N6O2/c1-36-27-10-6-5-9-24(27)15-16-29-28(35)26-17-25(34-20-30-31-32-34)19-33(26)18-21-11-13-23(14-12-21)22-7-3-2-4-8-22/h2-14,20,25-26H,15-19H2,1H3,(H,29,35)/t25-,26-/m0/s1
InChIKeyWHCQHTOLRSGARU-UIOOFZCWSA-N
XLogP3.52
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26333159
(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26342872
(2S,4S)-1-benzyl-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 25364191
(2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42407429
(2S,4S)-1-(furan-3-ylmethyl)-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 25365976
(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
(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307082
(2S,4R)-N-benzhydryl-1-(naphthalen-2-ylmethyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42538957
cis-(1R,2S)-2-[2-(2-methoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124674779
N-[2-(2-methoxyphenyl)ethyl]-2-(tetrazol-1-yl)acetamide
CID 78779713
methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42452568

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 26341828) is (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is COc1ccccc1CCNC(=O)[C@@H]1C[C@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is WHCQHTOLRSGARU-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-36-27-10-6-5-9-24(27)15-16-29-28(35)26-17-25(34-20-30-31-32-34)19-33(26)18-21-11-13-23(14-12-21)22-7-3-2-4-8-22/h2-14,20,25-26H,15-19H2,1H3,(H,29,35)/t25-,26-/m0/s1.
What are the key properties of (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 3.52, 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-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 26341828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).