(2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

C28H28N6O2 — CID 42376870

IUPAC(2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCc1ccccc1-c1cccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)Nc2ccc3c(c2)COC3)c1
InChIInChI=1S/C28H28N6O2/c1-19-5-2-3-8-26(19)21-7-4-6-20(11-21)14-33-15-25(34-18-29-31-32-34)13-27(33)28(35)30-24-10-9-22-16-36-17-23(22)12-24/h2-12,18,25,27H,13-17H2,1H3,(H,30,35)/t25-,27+/m1/s1
InChIKeyFJGDQCFSLKPKSG-VPUSJEBWSA-N
MW480.57 g/mol
LogP4.13
Rot. Bonds6

About (2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

(2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 42376870) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is (2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID42376870
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name(2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCc1ccccc1-c1cccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)Nc2ccc3c(c2)COC3)c1
InChIInChI=1S/C28H28N6O2/c1-19-5-2-3-8-26(19)21-7-4-6-20(11-21)14-33-15-25(34-18-29-31-32-34)13-27(33)28(35)30-24-10-9-22-16-36-17-23(22)12-24/h2-12,18,25,27H,13-17H2,1H3,(H,30,35)/t25-,27+/m1/s1
InChIKeyFJGDQCFSLKPKSG-VPUSJEBWSA-N
XLogP4.13
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[(3R,5S)-5-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853618
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
methyl 1-[(3R,5S)-5-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42168445
(2S,4S)-1-benzyl-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 25364191
(2S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 26338271
(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26341828
(2S,4R)-N-benzhydryl-1-(naphthalen-2-ylmethyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42538957
(2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42325557
(2S,4S)-1-(furan-3-ylmethyl)-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 25365976
azepan-1-yl-[(2S,4R)-1-[(4-phenylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidin-2-yl]methanone
CID 26361322
(2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 42378304
(2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42407429

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is Cc1ccccc1-c1cccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)Nc2ccc3c(c2)COC3)c1.
What is the InChIKey of (2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is FJGDQCFSLKPKSG-VPUSJEBWSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-19-5-2-3-8-26(19)21-7-4-6-20(11-21)14-33-15-25(34-18-29-31-32-34)13-27(33)28(35)30-24-10-9-22-16-36-17-23(22)12-24/h2-12,18,25,27H,13-17H2,1H3,(H,30,35)/t25-,27+/m1/s1.
What are the key properties of (2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1,3-dihydro-2-benzofuran-5-yl)-1-[[3-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42376870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).