(2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid

C25H24N4O5 — CID 90298856

IUPAC(2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid
SMILESC[C@@H](NC(=O)C#Cc1ccc(-c2cnn(C)c2NC(=O)O[C@H](C)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C25H24N4O5/c1-16(24(31)32)27-22(30)14-11-18-9-12-20(13-10-18)21-15-26-29(3)23(21)28-25(33)34-17(2)19-7-5-4-6-8-19/h4-10,12-13,15-17H,1-3H3,(H,27,30)(H,28,33)(H,31,32)/t16-,17-/m1/s1
InChIKeyMFDIEDHAZJJRDQ-IAGOWNOFSA-N
MW460.49 g/mol
LogP3.34
Rot. Bonds6

About (2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid

(2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid (PubChem CID 90298856) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is (2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid
PubChem CID90298856
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name(2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid
SMILESC[C@@H](NC(=O)C#Cc1ccc(-c2cnn(C)c2NC(=O)O[C@H](C)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C25H24N4O5/c1-16(24(31)32)27-22(30)14-11-18-9-12-20(13-10-18)21-15-26-29(3)23(21)28-25(33)34-17(2)19-7-5-4-6-8-19/h4-10,12-13,15-17H,1-3H3,(H,27,30)(H,28,33)(H,31,32)/t16-,17-/m1/s1
InChIKeyMFDIEDHAZJJRDQ-IAGOWNOFSA-N
XLogP3.34
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid (CID 90298856) is (2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid is C[C@@H](NC(=O)C#Cc1ccc(-c2cnn(C)c2NC(=O)O[C@H](C)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid?
The InChIKey is MFDIEDHAZJJRDQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-16(24(31)32)27-22(30)14-11-18-9-12-20(13-10-18)21-15-26-29(3)23(21)28-25(33)34-17(2)19-7-5-4-6-8-19/h4-10,12-13,15-17H,1-3H3,(H,27,30)(H,28,33)(H,31,32)/t16-,17-/m1/s1.
What are the key properties of (2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid?
(2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid has a molecular weight of 460.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid is sourced from PubChem (CID 90298856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).