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

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

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(2,3-dimethylphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 25160331) has the molecular formula C27H41F3N4O6 and a molecular weight of 574.64 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(2,3-dimethylphenyl)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-[(2,3-dimethylphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
PubChem CID	25160331
Molecular Formula	C27H41F3N4O6
Molecular Weight	574.64 g/mol
Exact Mass	574.30
IUPAC Name	(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(2,3-dimethylphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
SMILES	Cc1cccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=O)N[C@@H](CCCCN)C(=O)O)c1C.O=C(O)C(F)(F)F
InChI	InChI=1S/C25H40N4O4.C2HF3O2/c1-17-9-8-12-20(18(17)2)16-27-23(30)22(15-19-10-4-3-5-11-19)29-25(33)28-21(24(31)32)13-6-7-14-26;3-2(4,5)1(6)7/h8-9,12,19,21-22H,3-7,10-11,13-16,26H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33);(H,6,7)/t21-,22+;/m0./s1
InChIKey	XUMQKXMYLYNQKR-UMIAIAFLSA-N
XLogP	3.77
TPSA	170.85 Å²
H-Bond Donors	6
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(2,3-dimethylphenyl)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-[(2,3-dimethylphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 25160331) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(2,3-dimethylphenyl)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-[(2,3-dimethylphenyl)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-[(2,3-dimethylphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is Cc1cccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=O)N[C@@H](CCCCN)C(=O)O)c1C.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(2,3-dimethylphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XUMQKXMYLYNQKR-UMIAIAFLSA-N. The full InChI is InChI=1S/C25H40N4O4.C2HF3O2/c1-17-9-8-12-20(18(17)2)16-27-23(30)22(15-19-10-4-3-5-11-19)29-25(33)28-21(24(31)32)13-6-7-14-26;3-2(4,5)1(6)7/h8-9,12,19,21-22H,3-7,10-11,13-16,26H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33);(H,6,7)/t21-,22+;/m0./s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(2,3-dimethylphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(2,3-dimethylphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 574.64 g/mol, XLogP of 3.77, 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-[(2,3-dimethylphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25160331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).