(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide

C25H29N5O3 — CID 162644183

IUPAC(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide
SMILESC[C@H](C(=O)N[C@@H](C(=O)NCc1ncn[nH]1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIInChI=1S/C25H29N5O3/c1-17(19-8-3-2-4-9-19)24(31)29-23(25(32)26-14-22-27-16-28-30-22)20-10-12-21(13-11-20)33-15-18-6-5-7-18/h2-4,8-13,16-18,23H,5-7,14-15H2,1H3,(H,26,32)(H,29,31)(H,27,28,30)/t17-,23+/m0/s1
InChIKeyAPQDFHTZGPEMKJ-GAJHUEQPSA-N
MW447.54 g/mol
LogP3.26
Rot. Bonds10

About (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide

(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide (PubChem CID 162644183) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide
PubChem CID162644183
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide
SMILESC[C@H](C(=O)N[C@@H](C(=O)NCc1ncn[nH]1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIInChI=1S/C25H29N5O3/c1-17(19-8-3-2-4-9-19)24(31)29-23(25(32)26-14-22-27-16-28-30-22)20-10-12-21(13-11-20)33-15-18-6-5-7-18/h2-4,8-13,16-18,23H,5-7,14-15H2,1H3,(H,26,32)(H,29,31)(H,27,28,30)/t17-,23+/m0/s1
InChIKeyAPQDFHTZGPEMKJ-GAJHUEQPSA-N
XLogP3.26
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1S)-1-[4-(cyclobutylmethoxy)phenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-phenylpropanamide
CID 168269611
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethyl]-2-phenylpropanamide
CID 168291461
N-(4-Methoxybenzyl)-1H-1,2,4-triazole-3-carboxamide
CID 585908
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide
CID 162651966
N-[(5-Amino-1H-1,2,4-triazol-3-YL)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 72873463
N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 66635132
2-(4-methoxyphenyl)-N-{2-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]ethyl}acetamide
CID 53008584
N-[bis(4-methoxyphenyl)methyl]-2-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)acetamide
CID 86796823
2-(4-fluorophenyl)-N-{[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]methyl}acetamide
CID 53543000
(2S)-N-(cyanomethyl)-3-(1H-1,2,4-triazol-5-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]propanamide
CID 78321176
N-[2-[[4-[(1R,3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]amino]ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 89801347
(3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide
CID 90396171

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide (CID 162644183) is (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide is C[C@H](C(=O)N[C@@H](C(=O)NCc1ncn[nH]1)c1ccc(OCC2CCC2)cc1)c1ccccc1.
What is the InChIKey of (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide?
The InChIKey is APQDFHTZGPEMKJ-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17(19-8-3-2-4-9-19)24(31)29-23(25(32)26-14-22-27-16-28-30-22)20-10-12-21(13-11-20)33-15-18-6-5-7-18/h2-4,8-13,16-18,23H,5-7,14-15H2,1H3,(H,26,32)(H,29,31)(H,27,28,30)/t17-,23+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide?
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide has a molecular weight of 447.54 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]-2-phenylpropanamide is sourced from PubChem (CID 162644183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).