N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide

C25H26ClN7O2 — CID 157333464

IUPACN-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccn(C)n2)C(=O)CCCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C25H26ClN7O2/c1-17-6-8-18(9-7-17)25(35)28-22(15-21-12-13-32(2)29-21)24(34)5-3-4-19-14-20(26)10-11-23(19)33-16-27-30-31-33/h6-14,16,22H,3-5,15H2,1-2H3,(H,28,35)/t22-/m0/s1
InChIKeyXQNFGVOFVKWLDO-QFIPXVFZSA-N
MW491.98 g/mol
LogP3.29
Rot. Bonds10

About N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide

N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide (PubChem CID 157333464) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide
PubChem CID157333464
Molecular FormulaC25H26ClN7O2
Molecular Weight491.98 g/mol
Exact Mass491.18
IUPAC NameN-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccn(C)n2)C(=O)CCCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C25H26ClN7O2/c1-17-6-8-18(9-7-17)25(35)28-22(15-21-12-13-32(2)29-21)24(34)5-3-4-19-14-20(26)10-11-23(19)33-16-27-30-31-33/h6-14,16,22H,3-5,15H2,1-2H3,(H,28,35)/t22-/m0/s1
InChIKeyXQNFGVOFVKWLDO-QFIPXVFZSA-N
XLogP3.29
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide (CID 157333464) is N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](Cc2ccn(C)n2)C(=O)CCCc2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide?
The InChIKey is XQNFGVOFVKWLDO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-17-6-8-18(9-7-17)25(35)28-22(15-21-12-13-32(2)29-21)24(34)5-3-4-19-14-20(26)10-11-23(19)33-16-27-30-31-33/h6-14,16,22H,3-5,15H2,1-2H3,(H,28,35)/t22-/m0/s1.
What are the key properties of N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide?
N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide has a molecular weight of 491.98 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 157333464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).