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

C26H29ClN6O4 — CID 1153714

IUPAC(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C26H29ClN6O4/c1-2-21(26(35)28-20-5-3-4-6-20)32(14-17-7-12-22-23(13-17)37-16-36-22)24(34)15-33-30-25(29-31-33)18-8-10-19(27)11-9-18/h7-13,20-21H,2-6,14-16H2,1H3,(H,28,35)/t21-/m0/s1
InChIKeyNBSLHWGRAGTOBZ-NRFANRHFSA-N
MW525.01 g/mol
LogP3.59
Rot. Bonds9

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

(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide (PubChem CID 1153714) has the molecular formula C26H29ClN6O4 and a molecular weight of 525.01 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide
PubChem CID1153714
Molecular FormulaC26H29ClN6O4
Molecular Weight525.01 g/mol
Exact Mass524.19
IUPAC Name(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C26H29ClN6O4/c1-2-21(26(35)28-20-5-3-4-6-20)32(14-17-7-12-22-23(13-17)37-16-36-22)24(34)15-33-30-25(29-31-33)18-8-10-19(27)11-9-18/h7-13,20-21H,2-6,14-16H2,1H3,(H,28,35)/t21-/m0/s1
InChIKeyNBSLHWGRAGTOBZ-NRFANRHFSA-N
XLogP3.59
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide
CID 1153719
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide
CID 25446013
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-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide
CID 3190179
(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 40631846
2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide
CID 3179898
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 3179721
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100581753
2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 3179828
(2R)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]butanamide
CID 1153707
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132631661
N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]butanamide
CID 3179913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide (CID 1153714) is (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide is CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide?
The InChIKey is NBSLHWGRAGTOBZ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29ClN6O4/c1-2-21(26(35)28-20-5-3-4-6-20)32(14-17-7-12-22-23(13-17)37-16-36-22)24(34)15-33-30-25(29-31-33)18-8-10-19(27)11-9-18/h7-13,20-21H,2-6,14-16H2,1H3,(H,28,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide?
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide has a molecular weight of 525.01 g/mol, XLogP of 3.59, 9 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-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 1153714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).