[(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate

C28H27N5O4 — CID 127041358

IUPAC[(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate
SMILESO=C(N[C@@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)n1cncn1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H27N5O4/c34-26(23-14-8-3-9-15-23)31-24(16-21-10-4-1-5-11-21)18-37-27(35)25(17-22-12-6-2-7-13-22)32-28(36)33-20-29-19-30-33/h1-15,19-20,24-25H,16-18H2,(H,31,34)(H,32,36)/t24-,25-/m1/s1
InChIKeyKGCFNBJOORNUDO-JWQCQUIFSA-N
MW497.56 g/mol
LogP3.03
Rot. Bonds10

About [(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate

[(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate (PubChem CID 127041358) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is [(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate.

Molecular Properties

Compound Name[(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate
PubChem CID127041358
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name[(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate
SMILESO=C(N[C@@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)n1cncn1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H27N5O4/c34-26(23-14-8-3-9-15-23)31-24(16-21-10-4-1-5-11-21)18-37-27(35)25(17-22-12-6-2-7-13-22)32-28(36)33-20-29-19-30-33/h1-15,19-20,24-25H,16-18H2,(H,31,34)(H,32,36)/t24-,25-/m1/s1
InChIKeyKGCFNBJOORNUDO-JWQCQUIFSA-N
XLogP3.03
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 57403592
[(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 57393139
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(3-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 57396637
[(2S)-2-benzamido-3-phenylpropyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 127025927
(2-benzamido-3-phenylpropyl) 2-[(3-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 76535138
(2-benzamido-3-phenylpropyl) (2S)-2-benzamidopropanoate
CID 151924983
[(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 151435592
[(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 150330991
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 141160765
[(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 150710755
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(1,2,4-triazol-1-yl)benzamide
CID 95770009
N-[(2R)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]benzamide
CID 25496868

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate?
The IUPAC name of [(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate (CID 127041358) is [(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate.
What is the SMILES notation for [(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate?
The canonical SMILES for [(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate is O=C(N[C@@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)n1cncn1)Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate?
The InChIKey is KGCFNBJOORNUDO-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H27N5O4/c34-26(23-14-8-3-9-15-23)31-24(16-21-10-4-1-5-11-21)18-37-27(35)25(17-22-12-6-2-7-13-22)32-28(36)33-20-29-19-30-33/h1-15,19-20,24-25H,16-18H2,(H,31,34)(H,32,36)/t24-,25-/m1/s1.
What are the key properties of [(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate?
[(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate has a molecular weight of 497.56 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(1,2,4-triazole-1-carbonylamino)propanoate is sourced from PubChem (CID 127041358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).