(2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid

C27H32F3N3O7S — CID 67224700

IUPAC(2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid
SMILESN[C@H](CCC(=O)OC[C@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1)C(=O)O
InChIInChI=1S/C27H32F3N3O7S/c28-27(29,30)19-8-12-21(13-9-19)41(38,39)33-20-10-6-18(7-11-20)25(35)32-23(17-4-2-1-3-5-17)16-40-24(34)15-14-22(31)26(36)37/h1-5,8-9,12-13,18,20,22-23,33H,6-7,10-11,14-16,31H2,(H,32,35)(H,36,37)/t18?,20?,22-,23+/m1/s1
InChIKeyFKIVXFIMVYBSGO-CVACMQSGSA-N
MW599.63 g/mol
LogP3.14
Rot. Bonds12

About (2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid

(2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid (PubChem CID 67224700) has the molecular formula C27H32F3N3O7S and a molecular weight of 599.63 g/mol. Its IUPAC name is (2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid
PubChem CID67224700
Molecular FormulaC27H32F3N3O7S
Molecular Weight599.63 g/mol
Exact Mass599.19
IUPAC Name(2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid
SMILESN[C@H](CCC(=O)OC[C@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1)C(=O)O
InChIInChI=1S/C27H32F3N3O7S/c28-27(29,30)19-8-12-21(13-9-19)41(38,39)33-20-10-6-18(7-11-20)25(35)32-23(17-4-2-1-3-5-17)16-40-24(34)15-14-22(31)26(36)37/h1-5,8-9,12-13,18,20,22-23,33H,6-7,10-11,14-16,31H2,(H,32,35)(H,36,37)/t18?,20?,22-,23+/m1/s1
InChIKeyFKIVXFIMVYBSGO-CVACMQSGSA-N
XLogP3.14
TPSA164.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.63
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid?
The IUPAC name of (2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid (CID 67224700) is (2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid.
What is the SMILES notation for (2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid?
The canonical SMILES for (2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid is N[C@H](CCC(=O)OC[C@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid?
The InChIKey is FKIVXFIMVYBSGO-CVACMQSGSA-N. The full InChI is InChI=1S/C27H32F3N3O7S/c28-27(29,30)19-8-12-21(13-9-19)41(38,39)33-20-10-6-18(7-11-20)25(35)32-23(17-4-2-1-3-5-17)16-40-24(34)15-14-22(31)26(36)37/h1-5,8-9,12-13,18,20,22-23,33H,6-7,10-11,14-16,31H2,(H,32,35)(H,36,37)/t18?,20?,22-,23+/m1/s1.
What are the key properties of (2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid?
(2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid has a molecular weight of 599.63 g/mol, XLogP of 3.14, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid is sourced from PubChem (CID 67224700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).