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

C26H34FN5O5 — CID 155025062

IUPAC(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)O
InChIInChI=1S/C26H34FN5O5/c1-3-22(33)29-20(26(36)37)15-16-10-11-19(18(27)14-16)30-25(35)23(17-8-6-5-7-9-17)31-24(34)21-12-13-28-32(21)4-2/h10-14,17,20,23H,3-9,15H2,1-2H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37)/t20-,23+/m1/s1
InChIKeyDQAHJOCGDPQSMO-OFNKIYASSA-N
MW515.59 g/mol
LogP2.88
Rot. Bonds11

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

(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid (PubChem CID 155025062) has the molecular formula C26H34FN5O5 and a molecular weight of 515.59 g/mol. Its IUPAC name is (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid
PubChem CID155025062
Molecular FormulaC26H34FN5O5
Molecular Weight515.59 g/mol
Exact Mass515.25
IUPAC Name(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)O
InChIInChI=1S/C26H34FN5O5/c1-3-22(33)29-20(26(36)37)15-16-10-11-19(18(27)14-16)30-25(35)23(17-8-6-5-7-9-17)31-24(34)21-12-13-28-32(21)4-2/h10-14,17,20,23H,3-9,15H2,1-2H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37)/t20-,23+/m1/s1
InChIKeyDQAHJOCGDPQSMO-OFNKIYASSA-N
XLogP2.88
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid with MolForge

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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-(propanoylamino)propanoic acid?
The IUPAC name of (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid (CID 155025062) is (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)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-(propanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid is CCC(=O)N[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-(propanoylamino)propanoic acid?
The InChIKey is DQAHJOCGDPQSMO-OFNKIYASSA-N. The full InChI is InChI=1S/C26H34FN5O5/c1-3-22(33)29-20(26(36)37)15-16-10-11-19(18(27)14-16)30-25(35)23(17-8-6-5-7-9-17)31-24(34)21-12-13-28-32(21)4-2/h10-14,17,20,23H,3-9,15H2,1-2H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37)/t20-,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-(propanoylamino)propanoic acid?
(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid has a molecular weight of 515.59 g/mol, XLogP of 2.88, 11 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-(propanoylamino)propanoic acid is sourced from PubChem (CID 155025062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).