[4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C23H36F3N5O6 — CID 91098538

IUPAC[4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCNc1ccc(COC(=O)N[C@H](CC(C)C)C(=O)NNC(=O)CCCCCN)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H35N5O4.C2HF3O2/c1-15(2)13-18(20(28)26-25-19(27)7-5-4-6-12-22)24-21(29)30-14-16-8-10-17(23-3)11-9-16;3-2(4,5)1(6)7/h8-11,15,18,23H,4-7,12-14,22H2,1-3H3,(H,24,29)(H,25,27)(H,26,28);(H,6,7)/t18-;/m1./s1
InChIKeyXYLHYBVMNKNSNW-GMUIIQOCSA-N
MW535.56 g/mol
LogP2.67
Rot. Bonds12

About [4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid

[4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 91098538) has the molecular formula C23H36F3N5O6 and a molecular weight of 535.56 g/mol. Its IUPAC name is [4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID91098538
Molecular FormulaC23H36F3N5O6
Molecular Weight535.56 g/mol
Exact Mass535.26
IUPAC Name[4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCNc1ccc(COC(=O)N[C@H](CC(C)C)C(=O)NNC(=O)CCCCCN)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H35N5O4.C2HF3O2/c1-15(2)13-18(20(28)26-25-19(27)7-5-4-6-12-22)24-21(29)30-14-16-8-10-17(23-3)11-9-16;3-2(4,5)1(6)7/h8-11,15,18,23H,4-7,12-14,22H2,1-3H3,(H,24,29)(H,25,27)(H,26,28);(H,6,7)/t18-;/m1./s1
InChIKeyXYLHYBVMNKNSNW-GMUIIQOCSA-N
XLogP2.67
TPSA171.88 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 52.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 91098538) is [4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid is CNc1ccc(COC(=O)N[C@H](CC(C)C)C(=O)NNC(=O)CCCCCN)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is XYLHYBVMNKNSNW-GMUIIQOCSA-N. The full InChI is InChI=1S/C21H35N5O4.C2HF3O2/c1-15(2)13-18(20(28)26-25-19(27)7-5-4-6-12-22)24-21(29)30-14-16-8-10-17(23-3)11-9-16;3-2(4,5)1(6)7/h8-11,15,18,23H,4-7,12-14,22H2,1-3H3,(H,24,29)(H,25,27)(H,26,28);(H,6,7)/t18-;/m1./s1.
What are the key properties of [4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
[4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 535.56 g/mol, XLogP of 2.67, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl]methyl N-[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91098538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).