(3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid

C27H33F3N4O4 — CID 129226433

IUPAC(3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
SMILESO=C(O)C[C@H](CCNC(=O)C1CCCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
InChIInChI=1S/C27H33F3N4O4/c28-27(29,30)21-12-6-5-11-20(21)23-16-22(33-34(23)19-9-3-4-10-19)26(38)32-18(15-24(35)36)13-14-31-25(37)17-7-1-2-8-17/h5-6,11-12,16-19H,1-4,7-10,13-15H2,(H,31,37)(H,32,38)(H,35,36)/t18-/m0/s1
InChIKeyNOSOMHMULZUVSP-SFHVURJKSA-N
MW534.58 g/mol
LogP4.95
Rot. Bonds10

About (3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid

(3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid (PubChem CID 129226433) has the molecular formula C27H33F3N4O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is (3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
PubChem CID129226433
Molecular FormulaC27H33F3N4O4
Molecular Weight534.58 g/mol
Exact Mass534.25
IUPAC Name(3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
SMILESO=C(O)C[C@H](CCNC(=O)C1CCCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
InChIInChI=1S/C27H33F3N4O4/c28-27(29,30)21-12-6-5-11-20(21)23-16-22(33-34(23)19-9-3-4-10-19)26(38)32-18(15-24(35)36)13-14-31-25(37)17-7-1-2-8-17/h5-6,11-12,16-19H,1-4,7-10,13-15H2,(H,31,37)(H,32,38)(H,35,36)/t18-/m0/s1
InChIKeyNOSOMHMULZUVSP-SFHVURJKSA-N
XLogP4.95
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid (CID 129226433) is (3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid is O=C(O)C[C@H](CCNC(=O)C1CCCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1.
What is the InChIKey of (3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid?
The InChIKey is NOSOMHMULZUVSP-SFHVURJKSA-N. The full InChI is InChI=1S/C27H33F3N4O4/c28-27(29,30)21-12-6-5-11-20(21)23-16-22(33-34(23)19-9-3-4-10-19)26(38)32-18(15-24(35)36)13-14-31-25(37)17-7-1-2-8-17/h5-6,11-12,16-19H,1-4,7-10,13-15H2,(H,31,37)(H,32,38)(H,35,36)/t18-/m0/s1.
What are the key properties of (3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid?
(3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid has a molecular weight of 534.58 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(cyclopentanecarbonylamino)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 129226433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).