N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide

C24H24N6O2 — CID 1466114

IUPACN-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)[C@H](C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C24H24N6O2/c1-3-22(31)30(20-13-14-21(17(2)15-20)29-16-25-27-28-29)23(18-9-5-4-6-10-18)24(32)26-19-11-7-8-12-19/h1,4-6,9-10,13-16,19,23H,7-8,11-12H2,2H3,(H,26,32)/t23-/m0/s1
InChIKeyKIJWMNGYJJJHAB-QHCPKHFHSA-N
MW428.50 g/mol
LogP2.74
Rot. Bonds6

About N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide

N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide (PubChem CID 1466114) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
PubChem CID1466114
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC NameN-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)[C@H](C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C24H24N6O2/c1-3-22(31)30(20-13-14-21(17(2)15-20)29-16-25-27-28-29)23(18-9-5-4-6-10-18)24(32)26-19-11-7-8-12-19/h1,4-6,9-10,13-16,19,23H,7-8,11-12H2,2H3,(H,26,32)/t23-/m0/s1
InChIKeyKIJWMNGYJJJHAB-QHCPKHFHSA-N
XLogP2.74
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
CID 66555387
N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
CID 66555734
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2-methylphenyl)prop-2-ynamide
CID 1466138
N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
CID 1466116
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 98098022
(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174485
(2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[N-[2-(1H-indol-3-yl)acetyl]-3-methoxy-4-(tetrazol-1-yl)anilino]acetamide
CID 98097710
N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546043
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
CID 98098711
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide
CID 3216713
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241186
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide
CID 1467656

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide?
The IUPAC name of N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide (CID 1466114) is N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide is C#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)[C@H](C(=O)NC1CCCC1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide?
The InChIKey is KIJWMNGYJJJHAB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-3-22(31)30(20-13-14-21(17(2)15-20)29-16-25-27-28-29)23(18-9-5-4-6-10-18)24(32)26-19-11-7-8-12-19/h1,4-6,9-10,13-16,19,23H,7-8,11-12H2,2H3,(H,26,32)/t23-/m0/s1.
What are the key properties of N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide?
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide has a molecular weight of 428.50 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide is sourced from PubChem (CID 1466114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).