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

C27H34FN5O5S — CID 154677629

IUPAC(2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@]2(C3CCCCC3)SC2NC(=O)c2ccnn2CC)c(F)c1)C(=O)O
InChIInChI=1S/C27H34FN5O5S/c1-3-22(34)30-20(24(36)37)15-16-10-11-19(18(28)14-16)31-25(38)27(17-8-6-5-7-9-17)26(39-27)32-23(35)21-12-13-29-33(21)4-2/h10-14,17,20,26H,3-9,15H2,1-2H3,(H,30,34)(H,31,38)(H,32,35)(H,36,37)/t20-,26?,27+/m1/s1
InChIKeyNRCKCPLIHVAWLC-MNDZQCTGSA-N
MW559.66 g/mol
LogP3.32
Rot. Bonds11

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

(2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid (PubChem CID 154677629) has the molecular formula C27H34FN5O5S and a molecular weight of 559.66 g/mol. Its IUPAC name is (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid
PubChem CID154677629
Molecular FormulaC27H34FN5O5S
Molecular Weight559.66 g/mol
Exact Mass559.23
IUPAC Name(2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@]2(C3CCCCC3)SC2NC(=O)c2ccnn2CC)c(F)c1)C(=O)O
InChIInChI=1S/C27H34FN5O5S/c1-3-22(34)30-20(24(36)37)15-16-10-11-19(18(28)14-16)31-25(38)27(17-8-6-5-7-9-17)26(39-27)32-23(35)21-12-13-29-33(21)4-2/h10-14,17,20,26H,3-9,15H2,1-2H3,(H,30,34)(H,31,38)(H,32,35)(H,36,37)/t20-,26?,27+/m1/s1
InChIKeyNRCKCPLIHVAWLC-MNDZQCTGSA-N
XLogP3.32
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]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-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid?
The IUPAC name of (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid (CID 154677629) is (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@]2(C3CCCCC3)SC2NC(=O)c2ccnn2CC)c(F)c1)C(=O)O.
What is the InChIKey of (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid?
The InChIKey is NRCKCPLIHVAWLC-MNDZQCTGSA-N. The full InChI is InChI=1S/C27H34FN5O5S/c1-3-22(34)30-20(24(36)37)15-16-10-11-19(18(28)14-16)31-25(38)27(17-8-6-5-7-9-17)26(39-27)32-23(35)21-12-13-29-33(21)4-2/h10-14,17,20,26H,3-9,15H2,1-2H3,(H,30,34)(H,31,38)(H,32,35)(H,36,37)/t20-,26?,27+/m1/s1.
What are the key properties of (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid?
(2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid has a molecular weight of 559.66 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazole-3-carbonyl)amino]thiirane-2-carbonyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid is sourced from PubChem (CID 154677629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).