(2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

C20H28N6OS — CID 42325557

IUPAC(2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)[C@@H]2C[C@H](n3cnnn3)CN2CC2CCCCC2)c1
InChIInChI=1S/C20H28N6OS/c1-28-18-9-5-8-16(10-18)22-20(27)19-11-17(26-14-21-23-24-26)13-25(19)12-15-6-3-2-4-7-15/h5,8-10,14-15,17,19H,2-4,6-7,11-13H2,1H3,(H,22,27)/t17-,19-/m0/s1
InChIKeyGVXHPOLZFSPBHP-HKUYNNGSSA-N
MW400.55 g/mol
LogP3.23
Rot. Bonds6

About (2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 42325557) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is (2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID42325557
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name(2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCSc1cccc(NC(=O)[C@@H]2C[C@H](n3cnnn3)CN2CC2CCCCC2)c1
InChIInChI=1S/C20H28N6OS/c1-28-18-9-5-8-16(10-18)22-20(27)19-11-17(26-14-21-23-24-26)13-25(19)12-15-6-3-2-4-7-15/h5,8-10,14-15,17,19H,2-4,6-7,11-13H2,1H3,(H,22,27)/t17-,19-/m0/s1
InChIKeyGVXHPOLZFSPBHP-HKUYNNGSSA-N
XLogP3.23
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56855533
(2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 26405231
methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate
CID 42328889
methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42501588
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CID 51048716
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CID 17087586
dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate
CID 45231699
2-[cyclohexylmethyl(cyclopropyl)amino]-N-(3-methylsulfanylphenyl)acetamide
CID 60504497
(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
N-cyclohexyl-N'-(3-methylsulfanylphenyl)oxamide
CID 18588616
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
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N-(3-methylsulfanylphenyl)piperidine-2-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 42325557) is (2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is CSc1cccc(NC(=O)[C@@H]2C[C@H](n3cnnn3)CN2CC2CCCCC2)c1.
What is the InChIKey of (2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is GVXHPOLZFSPBHP-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-28-18-9-5-8-16(10-18)22-20(27)19-11-17(26-14-21-23-24-26)13-25(19)12-15-6-3-2-4-7-15/h5,8-10,14-15,17,19H,2-4,6-7,11-13H2,1H3,(H,22,27)/t17-,19-/m0/s1.
What are the key properties of (2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42325557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).