[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate

C19H24ClN5O3 — CID 8825492

IUPAC[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate
SMILESC[C@H](OC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C(=O)NC1CCCCCC1
InChIInChI=1S/C19H24ClN5O3/c1-13(19(27)21-16-6-4-2-3-5-7-16)28-17(26)12-25-23-18(22-24-25)14-8-10-15(20)11-9-14/h8-11,13,16H,2-7,12H2,1H3,(H,21,27)/t13-/m0/s1
InChIKeyUNUBAXLHHGJMGI-ZDUSSCGKSA-N
MW405.89 g/mol
LogP2.76
Rot. Bonds6

About [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate (PubChem CID 8825492) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate
PubChem CID8825492
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate
SMILESC[C@H](OC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C(=O)NC1CCCCCC1
InChIInChI=1S/C19H24ClN5O3/c1-13(19(27)21-16-6-4-2-3-5-7-16)28-17(26)12-25-23-18(22-24-25)14-8-10-15(20)11-9-14/h8-11,13,16H,2-7,12H2,1H3,(H,21,27)/t13-/m0/s1
InChIKeyUNUBAXLHHGJMGI-ZDUSSCGKSA-N
XLogP2.76
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825741
N-cycloheptyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7589043
2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 3179828
N-cyclohexyl-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]acetamide
CID 1136538
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-cyclopentyl-N-[2-(cyclopentylamino)-2-oxoethyl]acetamide
CID 3179691
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 7750619
2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-N-cyclopentylpropanamide
CID 3179880
(2R)-2-(4-chlorophenyl)-N-cyclopentyl-2-[2-hydroxyethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 40665266
2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-cyclopentylpentanamide
CID 3180024
2-(3-chloro-4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-cyclopentylpropanamide
CID 3179866
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840887
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]acetamide
CID 110164165

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate?
The IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate (CID 8825492) is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate?
The canonical SMILES for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate is C[C@H](OC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C(=O)NC1CCCCCC1.
What is the InChIKey of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate?
The InChIKey is UNUBAXLHHGJMGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24ClN5O3/c1-13(19(27)21-16-6-4-2-3-5-7-16)28-17(26)12-25-23-18(22-24-25)14-8-10-15(20)11-9-14/h8-11,13,16H,2-7,12H2,1H3,(H,21,27)/t13-/m0/s1.
What are the key properties of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate?
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate has a molecular weight of 405.89 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 8825492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).