(2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid

C25H40F3N3O6 — CID 90976268

IUPAC(2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(CCC1CCCCC1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C25H40F3N3O6/c1-2-37-23(35)19(14-13-17-9-4-3-5-10-17)30-18(11-6-7-15-29-24(36)25(26,27)28)21(32)31-16-8-12-20(31)22(33)34/h17-20,30H,2-16H2,1H3,(H,29,36)(H,33,34)/t18-,19?,20-/m0/s1
InChIKeyPVIQHAHVTIWJLU-WMEOFMBSSA-N
MW535.60 g/mol
LogP3.16
Rot. Bonds14

About (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90976268) has the molecular formula C25H40F3N3O6 and a molecular weight of 535.60 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID90976268
Molecular FormulaC25H40F3N3O6
Molecular Weight535.60 g/mol
Exact Mass535.29
IUPAC Name(2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(CCC1CCCCC1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C25H40F3N3O6/c1-2-37-23(35)19(14-13-17-9-4-3-5-10-17)30-18(11-6-7-15-29-24(36)25(26,27)28)21(32)31-16-8-12-20(31)22(33)34/h17-20,30H,2-16H2,1H3,(H,29,36)(H,33,34)/t18-,19?,20-/m0/s1
InChIKeyPVIQHAHVTIWJLU-WMEOFMBSSA-N
XLogP3.16
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 90976268) is (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)C(CCC1CCCCC1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PVIQHAHVTIWJLU-WMEOFMBSSA-N. The full InChI is InChI=1S/C25H40F3N3O6/c1-2-37-23(35)19(14-13-17-9-4-3-5-10-17)30-18(11-6-7-15-29-24(36)25(26,27)28)21(32)31-16-8-12-20(31)22(33)34/h17-20,30H,2-16H2,1H3,(H,29,36)(H,33,34)/t18-,19?,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 535.60 g/mol, XLogP of 3.16, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90976268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).