3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid

C33H44N4O7 — CID 170355846

IUPAC3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
SMILESCCCC[C@@H](C(=O)NCCCC(C)C)N1CC2N(C(=O)O)OC(Cc3ccccc3)C(=O)N2C(Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C33H44N4O7/c1-4-5-13-26(30(39)34-18-9-10-22(2)3)35-21-29-36(27(31(35)40)19-24-14-16-25(38)17-15-24)32(41)28(44-37(29)33(42)43)20-23-11-7-6-8-12-23/h6-8,11-12,14-17,22,26-29,38H,4-5,9-10,13,18-21H2,1-3H3,(H,34,39)(H,42,43)/t26-,27?,28?,29?/m0/s1
InChIKeyHVWNNZGATNURSF-ADHPVOFISA-N
MW608.74 g/mol
LogP3.95
Rot. Bonds13

About 3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid

3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid (PubChem CID 170355846) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is 3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
PubChem CID170355846
Molecular FormulaC33H44N4O7
Molecular Weight608.74 g/mol
Exact Mass608.32
IUPAC Name3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
SMILESCCCC[C@@H](C(=O)NCCCC(C)C)N1CC2N(C(=O)O)OC(Cc3ccccc3)C(=O)N2C(Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C33H44N4O7/c1-4-5-13-26(30(39)34-18-9-10-22(2)3)35-21-29-36(27(31(35)40)19-24-14-16-25(38)17-15-24)32(41)28(44-37(29)33(42)43)20-23-11-7-6-8-12-23/h6-8,11-12,14-17,22,26-29,38H,4-5,9-10,13,18-21H2,1-3H3,(H,34,39)(H,42,43)/t26-,27?,28?,29?/m0/s1
InChIKeyHVWNNZGATNURSF-ADHPVOFISA-N
XLogP3.95
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The IUPAC name of 3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid (CID 170355846) is 3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid.
What is the SMILES notation for 3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The canonical SMILES for 3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid is CCCC[C@@H](C(=O)NCCCC(C)C)N1CC2N(C(=O)O)OC(Cc3ccccc3)C(=O)N2C(Cc2ccc(O)cc2)C1=O.
What is the InChIKey of 3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The InChIKey is HVWNNZGATNURSF-ADHPVOFISA-N. The full InChI is InChI=1S/C33H44N4O7/c1-4-5-13-26(30(39)34-18-9-10-22(2)3)35-21-29-36(27(31(35)40)19-24-14-16-25(38)17-15-24)32(41)28(44-37(29)33(42)43)20-23-11-7-6-8-12-23/h6-8,11-12,14-17,22,26-29,38H,4-5,9-10,13,18-21H2,1-3H3,(H,34,39)(H,42,43)/t26-,27?,28?,29?/m0/s1.
What are the key properties of 3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid has a molecular weight of 608.74 g/mol, XLogP of 3.95, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid is sourced from PubChem (CID 170355846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).