(2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane

C27H47ClF2N4O4 — CID 143687261

About (2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane

(2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane (PubChem CID 143687261) has the molecular formula C27H47ClF2N4O4 and a molecular weight of 565.15 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane
• PubChem CID: 143687261
• Molecular Formula: C27H47ClF2N4O4
• Molecular Weight: 565.15 g/mol
• Exact Mass: 564.33
• IUPAC Name: (2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane
• SMILES: CC.CF.CF.NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NCc1ccc(Cl)cc1)C(=O)O
• InChI: InChI=1S/C23H35ClN4O4.C2H6.2CH3F/c24-18-11-9-17(10-12-18)15-26-21(29)20(14-16-6-2-1-3-7-16)28-23(32)27-19(22(30)31)8-4-5-13-25;3*1-2/h9-12,16,19-20H,1-8,13-15,25H2,(H,26,29)(H,30,31)(H2,27,28,32);1-2H3;2*1H3/t19-,20+;;;/m0.../s1
• InChIKey: LNAIULHWLXJXFU-QWDWFLGPSA-N
• XLogP: 5.37
• TPSA: 133.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.15
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane?

The IUPAC name of (2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane (CID 143687261) is (2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane is CC.CF.CF.NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NCc1ccc(Cl)cc1)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane?

The InChIKey is LNAIULHWLXJXFU-QWDWFLGPSA-N. The full InChI is InChI=1S/C23H35ClN4O4.C2H6.2CH3F/c24-18-11-9-17(10-12-18)15-26-21(29)20(14-16-6-2-1-3-7-16)28-23(32)27-19(22(30)31)8-4-5-13-25;3*1-2/h9-12,16,19-20H,1-8,13-15,25H2,(H,26,29)(H,30,31)(H2,27,28,32);1-2H3;2*1H3/t19-,20+;;;/m0.../s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane?

(2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane has a molecular weight of 565.15 g/mol, XLogP of 5.37, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane is sourced from PubChem (CID 143687261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).