(3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid

C29H39F3N2O7 — CID 159865169

About (3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid

(3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid (PubChem CID 159865169) has the molecular formula C29H39F3N2O7 and a molecular weight of 584.63 g/mol. Its IUPAC name is (3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
• PubChem CID: 159865169
• Molecular Formula: C29H39F3N2O7
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.27
• IUPAC Name: (3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
• SMILES: Cc1cc(F)c(F)c(OCC(=O)[C@H](CC(=O)O)NC(=O)C2CCN(C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)CC2)c1F
• InChI: InChI=1S/C29H39F3N2O7/c1-15(2)19-6-5-16(3)11-23(19)41-29(39)34-9-7-18(8-10-34)28(38)33-21(13-24(36)37)22(35)14-40-27-25(31)17(4)12-20(30)26(27)32/h12,15-16,18-19,21,23H,5-11,13-14H2,1-4H3,(H,33,38)(H,36,37)/t16-,19+,21+,23-/m1/s1
• InChIKey: HQHYLYYCCAMRIB-CTZMOBNVSA-N
• XLogP: 4.63
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid (CID 159865169) is (3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid.

What is the SMILES notation for (3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?

The canonical SMILES for (3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid is Cc1cc(F)c(F)c(OCC(=O)[C@H](CC(=O)O)NC(=O)C2CCN(C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)CC2)c1F.

What is the InChIKey of (3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?

The InChIKey is HQHYLYYCCAMRIB-CTZMOBNVSA-N. The full InChI is InChI=1S/C29H39F3N2O7/c1-15(2)19-6-5-16(3)11-23(19)41-29(39)34-9-7-18(8-10-34)28(38)33-21(13-24(36)37)22(35)14-40-27-25(31)17(4)12-20(30)26(27)32/h12,15-16,18-19,21,23H,5-11,13-14H2,1-4H3,(H,33,38)(H,36,37)/t16-,19+,21+,23-/m1/s1.

What are the key properties of (3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?

(3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid has a molecular weight of 584.63 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid is sourced from PubChem (CID 159865169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).