tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate

C32H29ClN6O3 — CID 130202675

IUPACtert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)C(Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)cn2)cc1
InChIInChI=1S/C32H29ClN6O3/c1-32(2,3)42-31(41)22-9-13-25(14-10-22)36-30(40)27(17-21-7-5-4-6-8-21)28-15-11-23(19-34-28)26-18-24(33)12-16-29(26)39-20-35-37-38-39/h4-16,18-20,27H,17H2,1-3H3,(H,36,40)
InChIKeyCRBJWXGLYOEEAN-UHFFFAOYSA-N
MW581.08 g/mol
LogP6.30
Rot. Bonds8

About tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate

tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate (PubChem CID 130202675) has the molecular formula C32H29ClN6O3 and a molecular weight of 581.08 g/mol. Its IUPAC name is tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate
PubChem CID130202675
Molecular FormulaC32H29ClN6O3
Molecular Weight581.08 g/mol
Exact Mass580.20
IUPAC Nametert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)C(Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)cn2)cc1
InChIInChI=1S/C32H29ClN6O3/c1-32(2,3)42-31(41)22-9-13-25(14-10-22)36-30(40)27(17-21-7-5-4-6-8-21)28-15-11-23(19-34-28)26-18-24(33)12-16-29(26)39-20-35-37-38-39/h4-16,18-20,27H,17H2,1-3H3,(H,36,40)
InChIKeyCRBJWXGLYOEEAN-UHFFFAOYSA-N
XLogP6.30
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.08
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
CID 118695929
tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate
CID 161189338
methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
CID 130260788
4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid
CID 118859615
tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate
CID 175509822
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 25166809
4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid
CID 118695917
4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid
CID 170421159
tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate
CID 126481315
diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate
CID 25167020
methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate
CID 161180068
tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate
CID 175282124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate (CID 130202675) is tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)C(Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)cn2)cc1.
What is the InChIKey of tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate?
The InChIKey is CRBJWXGLYOEEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN6O3/c1-32(2,3)42-31(41)22-9-13-25(14-10-22)36-30(40)27(17-21-7-5-4-6-8-21)28-15-11-23(19-34-28)26-18-24(33)12-16-29(26)39-20-35-37-38-39/h4-16,18-20,27H,17H2,1-3H3,(H,36,40).
What are the key properties of tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate?
tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 581.08 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 130202675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).