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

C25H26N6O6 — CID 127051345

IUPAC2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid
SMILESN#C[C@H](COCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H26N6O6/c26-12-20(16-36-17-21-13-31(30-29-21)14-23(32)33)27-24(34)22(11-18-7-3-1-4-8-18)28-25(35)37-15-19-9-5-2-6-10-19/h1-10,13,20,22H,11,14-17H2,(H,27,34)(H,28,35)(H,32,33)/t20-,22+/m1/s1
InChIKeyHNJNOSIQKQJWAG-IRLDBZIGSA-N
MW506.52 g/mol
LogP1.43
Rot. Bonds13

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

2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid (PubChem CID 127051345) has the molecular formula C25H26N6O6 and a molecular weight of 506.52 g/mol. Its IUPAC name is 2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid
PubChem CID127051345
Molecular FormulaC25H26N6O6
Molecular Weight506.52 g/mol
Exact Mass506.19
IUPAC Name2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid
SMILESN#C[C@H](COCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H26N6O6/c26-12-20(16-36-17-21-13-31(30-29-21)14-23(32)33)27-24(34)22(11-18-7-3-1-4-8-18)28-25(35)37-15-19-9-5-2-6-10-19/h1-10,13,20,22H,11,14-17H2,(H,27,34)(H,28,35)(H,32,33)/t20-,22+/m1/s1
InChIKeyHNJNOSIQKQJWAG-IRLDBZIGSA-N
XLogP1.43
TPSA168.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid (CID 127051345) is 2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid is N#C[C@H](COCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid?
The InChIKey is HNJNOSIQKQJWAG-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H26N6O6/c26-12-20(16-36-17-21-13-31(30-29-21)14-23(32)33)27-24(34)22(11-18-7-3-1-4-8-18)28-25(35)37-15-19-9-5-2-6-10-19/h1-10,13,20,22H,11,14-17H2,(H,27,34)(H,28,35)(H,32,33)/t20-,22+/m1/s1.
What are the key properties of 2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid?
2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid has a molecular weight of 506.52 g/mol, XLogP of 1.43, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 127051345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).