[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C31H39F3N6O5 — CID 59678954

IUPAC[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCc1cc(COC(=O)N2C[C@H](NC(=O)CCN)C(=O)N3[C@@H]2CN(Cc2ccccc2)C(=O)[C@@H]3CCCCN)cc(C(F)(F)F)c1
InChIInChI=1S/C31H39F3N6O5/c1-20-13-22(15-23(14-20)31(32,33)34)19-45-30(44)39-17-24(37-26(41)10-12-36)28(42)40-25(9-5-6-11-35)29(43)38(18-27(39)40)16-21-7-3-2-4-8-21/h2-4,7-8,13-15,24-25,27H,5-6,9-12,16-19,35-36H2,1H3,(H,37,41)/t24-,25-,27+/m0/s1
InChIKeyYCGANCVCDKPTIU-OHSXHVKISA-N
MW632.68 g/mol
LogP2.49
Rot. Bonds11

About [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 59678954) has the molecular formula C31H39F3N6O5 and a molecular weight of 632.68 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID59678954
Molecular FormulaC31H39F3N6O5
Molecular Weight632.68 g/mol
Exact Mass632.29
IUPAC Name[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCc1cc(COC(=O)N2C[C@H](NC(=O)CCN)C(=O)N3[C@@H]2CN(Cc2ccccc2)C(=O)[C@@H]3CCCCN)cc(C(F)(F)F)c1
InChIInChI=1S/C31H39F3N6O5/c1-20-13-22(15-23(14-20)31(32,33)34)19-45-30(44)39-17-24(37-26(41)10-12-36)28(42)40-25(9-5-6-11-35)29(43)38(18-27(39)40)16-21-7-3-2-4-8-21/h2-4,7-8,13-15,24-25,27H,5-6,9-12,16-19,35-36H2,1H3,(H,37,41)/t24-,25-,27+/m0/s1
InChIKeyYCGANCVCDKPTIU-OHSXHVKISA-N
XLogP2.49
TPSA151.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.68
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate with MolForge

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 142885566
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679022
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679010
[3-fluoro-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10256986
[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59678960
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59678970
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methylaziridin-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679088
2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid
CID 59679075
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10008248
(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methane
CID 158453367
[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-8-(3-methylsulfanylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59678977
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-[(4-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679077

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 59678954) is [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.
What is the SMILES notation for [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is Cc1cc(COC(=O)N2C[C@H](NC(=O)CCN)C(=O)N3[C@@H]2CN(Cc2ccccc2)C(=O)[C@@H]3CCCCN)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is YCGANCVCDKPTIU-OHSXHVKISA-N. The full InChI is InChI=1S/C31H39F3N6O5/c1-20-13-22(15-23(14-20)31(32,33)34)19-45-30(44)39-17-24(37-26(41)10-12-36)28(42)40-25(9-5-6-11-35)29(43)38(18-27(39)40)16-21-7-3-2-4-8-21/h2-4,7-8,13-15,24-25,27H,5-6,9-12,16-19,35-36H2,1H3,(H,37,41)/t24-,25-,27+/m0/s1.
What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 632.68 g/mol, XLogP of 2.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 59678954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).