(2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide

C29H31ClN6O4S — CID 98088377

IUPAC(2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1OC
InChIInChI=1S/C29H31ClN6O4S/c1-39-23-14-13-19(16-24(23)40-2)28-32-34-36(33-28)18-26(37)35(17-20-8-3-6-11-22(20)30)27(25-12-7-15-41-25)29(38)31-21-9-4-5-10-21/h3,6-8,11-16,21,27H,4-5,9-10,17-18H2,1-2H3,(H,31,38)/t27-/m1/s1
InChIKeyRHEGAUSHNZXAHA-HHHXNRCGSA-N
MW595.13 g/mol
LogP4.90
Rot. Bonds11

About (2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide

(2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide (PubChem CID 98088377) has the molecular formula C29H31ClN6O4S and a molecular weight of 595.13 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide
PubChem CID98088377
Molecular FormulaC29H31ClN6O4S
Molecular Weight595.13 g/mol
Exact Mass594.18
IUPAC Name(2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1OC
InChIInChI=1S/C29H31ClN6O4S/c1-39-23-14-13-19(16-24(23)40-2)28-32-34-36(33-28)18-26(37)35(17-20-8-3-6-11-22(20)30)27(25-12-7-15-41-25)29(38)31-21-9-4-5-10-21/h3,6-8,11-16,21,27H,4-5,9-10,17-18H2,1-2H3,(H,31,38)/t27-/m1/s1
InChIKeyRHEGAUSHNZXAHA-HHHXNRCGSA-N
XLogP4.90
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.13
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 98088609
2-[(2-chlorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide
CID 3180400
N-[(2-chlorophenyl)methyl]-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-3,4-dimethoxybenzamide
CID 25448951
(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
CID 98088238
(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
CID 98088240
N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]butanamide
CID 3179913
2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-cyclopentyl-2-thiophen-2-ylacetamide
CID 3180406
2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide
CID 3179898
(2S)-N-cyclopentyl-2-(N-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
CID 40665427
(2R)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide
CID 1142843
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 98088843
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 3174680

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide (CID 98088377) is (2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide is COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)cc1OC.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide?
The InChIKey is RHEGAUSHNZXAHA-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31ClN6O4S/c1-39-23-14-13-19(16-24(23)40-2)28-32-34-36(33-28)18-26(37)35(17-20-8-3-6-11-22(20)30)27(25-12-7-15-41-25)29(38)31-21-9-4-5-10-21/h3,6-8,11-16,21,27H,4-5,9-10,17-18H2,1-2H3,(H,31,38)/t27-/m1/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide?
(2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide has a molecular weight of 595.13 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 98088377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).