(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid

C25H35F5N4O6 — CID 25159417

IUPAC(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NCc1cc(F)cc(F)c1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H34F2N4O4.C2HF3O2/c24-17-10-16(11-18(25)13-17)14-27-21(30)20(12-15-6-2-1-3-7-15)29-23(33)28-19(22(31)32)8-4-5-9-26;3-2(4,5)1(6)7/h10-11,13,15,19-20H,1-9,12,14,26H2,(H,27,30)(H,31,32)(H2,28,29,33);(H,6,7)/t19-,20+;/m0./s1
InChIKeyICKHSHNZQYOOBV-CMXBXVFLSA-N
MW582.57 g/mol
LogP3.43
Rot. Bonds12

About (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 25159417) has the molecular formula C25H35F5N4O6 and a molecular weight of 582.57 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
PubChem CID25159417
Molecular FormulaC25H35F5N4O6
Molecular Weight582.57 g/mol
Exact Mass582.25
IUPAC Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NCc1cc(F)cc(F)c1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H34F2N4O4.C2HF3O2/c24-17-10-16(11-18(25)13-17)14-27-21(30)20(12-15-6-2-1-3-7-15)29-23(33)28-19(22(31)32)8-4-5-9-26;3-2(4,5)1(6)7/h10-11,13,15,19-20H,1-9,12,14,26H2,(H,27,30)(H,31,32)(H2,28,29,33);(H,6,7)/t19-,20+;/m0./s1
InChIKeyICKHSHNZQYOOBV-CMXBXVFLSA-N
XLogP3.43
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.57
LogP ≤ 53.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 25159417) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NCc1cc(F)cc(F)c1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ICKHSHNZQYOOBV-CMXBXVFLSA-N. The full InChI is InChI=1S/C23H34F2N4O4.C2HF3O2/c24-17-10-16(11-18(25)13-17)14-27-21(30)20(12-15-6-2-1-3-7-15)29-23(33)28-19(22(31)32)8-4-5-9-26;3-2(4,5)1(6)7/h10-11,13,15,19-20H,1-9,12,14,26H2,(H,27,30)(H,31,32)(H2,28,29,33);(H,6,7)/t19-,20+;/m0./s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 582.57 g/mol, XLogP of 3.43, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25159417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).