(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide

C26H30N6O4 — CID 25446013

IUPAC(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C)C(=O)NC3CCCC3)n2)cc1
InChIInChI=1S/C26H30N6O4/c1-17-7-10-20(11-8-17)25-28-30-32(29-25)15-24(33)31(18(2)26(34)27-21-5-3-4-6-21)14-19-9-12-22-23(13-19)36-16-35-22/h7-13,18,21H,3-6,14-16H2,1-2H3,(H,27,34)/t18-/m0/s1
InChIKeyJQQGIAGRDVHAIY-SFHVURJKSA-N
MW490.56 g/mol
LogP2.85
Rot. Bonds8

About (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide

(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 25446013) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide
PubChem CID25446013
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C)C(=O)NC3CCCC3)n2)cc1
InChIInChI=1S/C26H30N6O4/c1-17-7-10-20(11-8-17)25-28-30-32(29-25)15-24(33)31(18(2)26(34)27-21-5-3-4-6-21)14-19-9-12-22-23(13-19)36-16-35-22/h7-13,18,21H,3-6,14-16H2,1-2H3,(H,27,34)/t18-/m0/s1
InChIKeyJQQGIAGRDVHAIY-SFHVURJKSA-N
XLogP2.85
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]propanamide
CID 25312804
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide
CID 1153714
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide
CID 3190179
(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide
CID 1153719
(2R)-N-cyclopentyl-2-[(2-methoxyphenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]propanamide
CID 5438576
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 3179721
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide
CID 3180153
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 3174979
(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
CID 1144405
2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 3179828
(2S)-N-cyclopentyl-2-(3-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)propanamide
CID 25446231
(2S)-N-cyclopentyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 25448048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide (CID 25446013) is (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide is Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C)C(=O)NC3CCCC3)n2)cc1.
What is the InChIKey of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is JQQGIAGRDVHAIY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-17-7-10-20(11-8-17)25-28-30-32(29-25)15-24(33)31(18(2)26(34)27-21-5-3-4-6-21)14-19-9-12-22-23(13-19)36-16-35-22/h7-13,18,21H,3-6,14-16H2,1-2H3,(H,27,34)/t18-/m0/s1.
What are the key properties of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide?
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 490.56 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 25446013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).