3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid

C24H37F2N3O7 — CID 58262857

IUPAC3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid
SMILESCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C(=O)C(=O)O
InChIInChI=1S/C24H37F2N3O7/c1-5-7-15(18(30)21(33)34)27-19(31)16-8-6-13-29(16)20(32)17(28-22(35)36-23(2,3)4)14-9-11-24(25,26)12-10-14/h14-17H,5-13H2,1-4H3,(H,27,31)(H,28,35)(H,33,34)
InChIKeyXGVWSROSJJVJHJ-UHFFFAOYSA-N
MW517.57 g/mol
LogP2.63
Rot. Bonds9

About 3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid

3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid (PubChem CID 58262857) has the molecular formula C24H37F2N3O7 and a molecular weight of 517.57 g/mol. Its IUPAC name is 3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid.

Molecular Properties

Compound Name3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid
PubChem CID58262857
Molecular FormulaC24H37F2N3O7
Molecular Weight517.57 g/mol
Exact Mass517.26
IUPAC Name3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid
SMILESCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C(=O)C(=O)O
InChIInChI=1S/C24H37F2N3O7/c1-5-7-15(18(30)21(33)34)27-19(31)16-8-6-13-29(16)20(32)17(28-22(35)36-23(2,3)4)14-9-11-24(25,26)12-10-14/h14-17H,5-13H2,1-4H3,(H,27,31)(H,28,35)(H,33,34)
InChIKeyXGVWSROSJJVJHJ-UHFFFAOYSA-N
XLogP2.63
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid?
The IUPAC name of 3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid (CID 58262857) is 3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid.
What is the SMILES notation for 3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid?
The canonical SMILES for 3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid is CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C(=O)C(=O)O.
What is the InChIKey of 3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid?
The InChIKey is XGVWSROSJJVJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F2N3O7/c1-5-7-15(18(30)21(33)34)27-19(31)16-8-6-13-29(16)20(32)17(28-22(35)36-23(2,3)4)14-9-11-24(25,26)12-10-14/h14-17H,5-13H2,1-4H3,(H,27,31)(H,28,35)(H,33,34).
What are the key properties of 3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid?
3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid has a molecular weight of 517.57 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid is sourced from PubChem (CID 58262857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).