(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid

C22H37F3N4O6 — CID 25159799

IUPAC(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCCC1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H36N4O4.C2HF3O2/c21-11-5-4-10-16(19(26)27)22-20(28)23-17(14-15-8-2-1-3-9-15)18(25)24-12-6-7-13-24;3-2(4,5)1(6)7/h15-17H,1-14,21H2,(H,26,27)(H2,22,23,28);(H,6,7)/t16-,17+;/m0./s1
InChIKeyVTDJPWGRPWJTRO-MCJVGQIASA-N
MW510.55 g/mol
LogP2.46
Rot. Bonds10

About (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 25159799) has the molecular formula C22H37F3N4O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
PubChem CID25159799
Molecular FormulaC22H37F3N4O6
Molecular Weight510.55 g/mol
Exact Mass510.27
IUPAC Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCCC1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H36N4O4.C2HF3O2/c21-11-5-4-10-16(19(26)27)22-20(28)23-17(14-15-8-2-1-3-9-15)18(25)24-12-6-7-13-24;3-2(4,5)1(6)7/h15-17H,1-14,21H2,(H,26,27)(H2,22,23,28);(H,6,7)/t16-,17+;/m0./s1
InChIKeyVTDJPWGRPWJTRO-MCJVGQIASA-N
XLogP2.46
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 25159799) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCCC1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VTDJPWGRPWJTRO-MCJVGQIASA-N. The full InChI is InChI=1S/C20H36N4O4.C2HF3O2/c21-11-5-4-10-16(19(26)27)22-20(28)23-17(14-15-8-2-1-3-9-15)18(25)24-12-6-7-13-24;3-2(4,5)1(6)7/h15-17H,1-14,21H2,(H,26,27)(H2,22,23,28);(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 510.55 g/mol, XLogP of 2.46, 10 rotatable bonds, 5 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-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25159799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).