(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid

C26H36FN5O4 — CID 155047152

IUPAC(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid
SMILESCCCN[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)O
InChIInChI=1S/C26H36FN5O4/c1-3-13-28-21(26(35)36)16-17-10-11-20(19(27)15-17)30-25(34)23(18-8-6-5-7-9-18)31-24(33)22-12-14-29-32(22)4-2/h10-12,14-15,18,21,23,28H,3-9,13,16H2,1-2H3,(H,30,34)(H,31,33)(H,35,36)/t21-,23+/m1/s1
InChIKeyVGAKGHNCQLVRDD-GGAORHGYSA-N
MW501.60 g/mol
LogP3.35
Rot. Bonds12

About (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid

(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid (PubChem CID 155047152) has the molecular formula C26H36FN5O4 and a molecular weight of 501.60 g/mol. Its IUPAC name is (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid
PubChem CID155047152
Molecular FormulaC26H36FN5O4
Molecular Weight501.60 g/mol
Exact Mass501.28
IUPAC Name(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid
SMILESCCCN[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)O
InChIInChI=1S/C26H36FN5O4/c1-3-13-28-21(26(35)36)16-17-10-11-20(19(27)15-17)30-25(34)23(18-8-6-5-7-9-18)31-24(33)22-12-14-29-32(22)4-2/h10-12,14-15,18,21,23,28H,3-9,13,16H2,1-2H3,(H,30,34)(H,31,33)(H,35,36)/t21-,23+/m1/s1
InChIKeyVGAKGHNCQLVRDD-GGAORHGYSA-N
XLogP3.35
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid?
The IUPAC name of (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid (CID 155047152) is (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid is CCCN[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)O.
What is the InChIKey of (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid?
The InChIKey is VGAKGHNCQLVRDD-GGAORHGYSA-N. The full InChI is InChI=1S/C26H36FN5O4/c1-3-13-28-21(26(35)36)16-17-10-11-20(19(27)15-17)30-25(34)23(18-8-6-5-7-9-18)31-24(33)22-12-14-29-32(22)4-2/h10-12,14-15,18,21,23,28H,3-9,13,16H2,1-2H3,(H,30,34)(H,31,33)(H,35,36)/t21-,23+/m1/s1.
What are the key properties of (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid?
(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid has a molecular weight of 501.60 g/mol, XLogP of 3.35, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propylamino)propanoic acid is sourced from PubChem (CID 155047152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).