[(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate

C34H48FN5O7 — CID 167338913

About [(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate

[(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate (PubChem CID 167338913) has the molecular formula C34H48FN5O7 and a molecular weight of 657.78 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate
• PubChem CID: 167338913
• Molecular Formula: C34H48FN5O7
• Molecular Weight: 657.78 g/mol
• Exact Mass: 657.35
• IUPAC Name: [(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate
• SMILES: CC(C)C[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(=O)C1CCN(C2CCCCC2)CC1
• InChI: InChI=1S/C34H48FN5O7/c1-21(2)18-28(39-33(45)32(44)37-26-11-7-6-10-25(26)35)31(43)38-27(19-23-12-15-36-30(23)42)29(41)20-47-34(46)22-13-16-40(17-14-22)24-8-4-3-5-9-24/h6-7,10-11,21-24,27-28H,3-5,8-9,12-20H2,1-2H3,(H,36,42)(H,37,44)(H,38,43)(H,39,45)/t23-,27-,28-/m0/s1
• InChIKey: JQAYUELLVAFEDB-RNCAPKPVSA-N
• XLogP: 2.46
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.78
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate?

The IUPAC name of [(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate (CID 167338913) is [(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate.

What is the SMILES notation for [(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate?

The canonical SMILES for [(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate is CC(C)C[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(=O)C1CCN(C2CCCCC2)CC1.

What is the InChIKey of [(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate?

The InChIKey is JQAYUELLVAFEDB-RNCAPKPVSA-N. The full InChI is InChI=1S/C34H48FN5O7/c1-21(2)18-28(39-33(45)32(44)37-26-11-7-6-10-25(26)35)31(43)38-27(19-23-12-15-36-30(23)42)29(41)20-47-34(46)22-13-16-40(17-14-22)24-8-4-3-5-9-24/h6-7,10-11,21-24,27-28H,3-5,8-9,12-20H2,1-2H3,(H,36,42)(H,37,44)(H,38,43)(H,39,45)/t23-,27-,28-/m0/s1.

What are the key properties of [(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate?

[(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate has a molecular weight of 657.78 g/mol, XLogP of 2.46, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate is sourced from PubChem (CID 167338913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).