(2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide

C25H32N6O3S — CID 25311331

IUPAC(2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1
InChIInChI=1S/C25H32N6O3S/c1-17-9-11-18(12-10-17)23-27-29-31(28-23)16-21(32)30(15-19-7-5-13-34-19)22(20-8-6-14-35-20)24(33)26-25(2,3)4/h6,8-12,14,19,22H,5,7,13,15-16H2,1-4H3,(H,26,33)/t19-,22-/m0/s1
InChIKeyPUYQHBHXXOMITI-UGKGYDQZSA-N
MW496.64 g/mol
LogP3.37
Rot. Bonds8

About (2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide

(2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide (PubChem CID 25311331) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
PubChem CID25311331
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Name(2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1
InChIInChI=1S/C25H32N6O3S/c1-17-9-11-18(12-10-17)23-27-29-31(28-23)16-21(32)30(15-19-7-5-13-34-19)22(20-8-6-14-35-20)24(33)26-25(2,3)4/h6,8-12,14,19,22H,5,7,13,15-16H2,1-4H3,(H,26,33)/t19-,22-/m0/s1
InChIKeyPUYQHBHXXOMITI-UGKGYDQZSA-N
XLogP3.37
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
CID 40581043
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
CID 3179180
N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
CID 3180389
(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide
CID 40581296
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 40586539
(2R)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)acetamide
CID 40580964
(2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide
CID 40580931
(2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
CID 25311388
N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
CID 3179190
(2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40581267
(2R)-N-tert-butyl-2-(furan-2-yl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 25459256
N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide
CID 7435206

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide (CID 25311331) is (2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide is Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide?
The InChIKey is PUYQHBHXXOMITI-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-17-9-11-18(12-10-17)23-27-29-31(28-23)16-21(32)30(15-19-7-5-13-34-19)22(20-8-6-14-35-20)24(33)26-25(2,3)4/h6,8-12,14,19,22H,5,7,13,15-16H2,1-4H3,(H,26,33)/t19-,22-/m0/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide?
(2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide has a molecular weight of 496.64 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 25311331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).