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

C27H30N6O6 — CID 127050164

IUPAC3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid
SMILESN#C[C@H](CCOCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H30N6O6/c28-16-22(12-14-38-19-23-17-33(32-31-23)13-11-25(34)35)29-26(36)24(15-20-7-3-1-4-8-20)30-27(37)39-18-21-9-5-2-6-10-21/h1-10,17,22,24H,11-15,18-19H2,(H,29,36)(H,30,37)(H,34,35)/t22-,24-/m0/s1
InChIKeyJSLMHYSMBOKPPU-UPVQGACJSA-N
MW534.57 g/mol
LogP2.21
Rot. Bonds15

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

3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid (PubChem CID 127050164) has the molecular formula C27H30N6O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is 3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid
PubChem CID127050164
Molecular FormulaC27H30N6O6
Molecular Weight534.57 g/mol
Exact Mass534.22
IUPAC Name3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid
SMILESN#C[C@H](CCOCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H30N6O6/c28-16-22(12-14-38-19-23-17-33(32-31-23)13-11-25(34)35)29-26(36)24(15-20-7-3-1-4-8-20)30-27(37)39-18-21-9-5-2-6-10-21/h1-10,17,22,24H,11-15,18-19H2,(H,29,36)(H,30,37)(H,34,35)/t22-,24-/m0/s1
InChIKeyJSLMHYSMBOKPPU-UPVQGACJSA-N
XLogP2.21
TPSA168.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid (CID 127050164) is 3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid is N#C[C@H](CCOCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid?
The InChIKey is JSLMHYSMBOKPPU-UPVQGACJSA-N. The full InChI is InChI=1S/C27H30N6O6/c28-16-22(12-14-38-19-23-17-33(32-31-23)13-11-25(34)35)29-26(36)24(15-20-7-3-1-4-8-20)30-27(37)39-18-21-9-5-2-6-10-21/h1-10,17,22,24H,11-15,18-19H2,(H,29,36)(H,30,37)(H,34,35)/t22-,24-/m0/s1.
What are the key properties of 3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid?
3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid has a molecular weight of 534.57 g/mol, XLogP of 2.21, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 127050164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).