3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid

C26H28N6O6 — CID 127049869

IUPAC3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid
SMILESN#C[C@H](COCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H28N6O6/c27-14-21(17-37-18-22-15-32(31-30-22)12-11-24(33)34)28-25(35)23(13-19-7-3-1-4-8-19)29-26(36)38-16-20-9-5-2-6-10-20/h1-10,15,21,23H,11-13,16-18H2,(H,28,35)(H,29,36)(H,33,34)/t21-,23+/m1/s1
InChIKeyJYIZNXQVPSOTAR-GGAORHGYSA-N
MW520.55 g/mol
LogP1.82
Rot. Bonds14

About 3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid

3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid (PubChem CID 127049869) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is 3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid
PubChem CID127049869
Molecular FormulaC26H28N6O6
Molecular Weight520.55 g/mol
Exact Mass520.21
IUPAC Name3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid
SMILESN#C[C@H](COCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H28N6O6/c27-14-21(17-37-18-22-15-32(31-30-22)12-11-24(33)34)28-25(35)23(13-19-7-3-1-4-8-19)29-26(36)38-16-20-9-5-2-6-10-20/h1-10,15,21,23H,11-13,16-18H2,(H,28,35)(H,29,36)(H,33,34)/t21-,23+/m1/s1
InChIKeyJYIZNXQVPSOTAR-GGAORHGYSA-N
XLogP1.82
TPSA168.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid (CID 127049869) is 3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid is N#C[C@H](COCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid?
The InChIKey is JYIZNXQVPSOTAR-GGAORHGYSA-N. The full InChI is InChI=1S/C26H28N6O6/c27-14-21(17-37-18-22-15-32(31-30-22)12-11-24(33)34)28-25(35)23(13-19-7-3-1-4-8-19)29-26(36)38-16-20-9-5-2-6-10-20/h1-10,15,21,23H,11-13,16-18H2,(H,28,35)(H,29,36)(H,33,34)/t21-,23+/m1/s1.
What are the key properties of 3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid?
3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid has a molecular weight of 520.55 g/mol, XLogP of 1.82, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 127049869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).