(2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid

C26H37N3O7 — CID 170418570

IUPAC(2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1CC2N(C(=O)OCCc3ccccc3)O[C@H](C)C(=O)N2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C26H37N3O7/c1-16(2)13-20-24(31)27(21(25(32)33)14-17(3)4)15-22-28(20)23(30)18(5)36-29(22)26(34)35-12-11-19-9-7-6-8-10-19/h6-10,16-18,20-22H,11-15H2,1-5H3,(H,32,33)/t18-,20+,21+,22?/m1/s1
InChIKeyAHVCZMMLLVOHPM-JWYYUFOWSA-N
MW503.60 g/mol
LogP2.91
Rot. Bonds9

About (2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid

(2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid (PubChem CID 170418570) has the molecular formula C26H37N3O7 and a molecular weight of 503.60 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid
PubChem CID170418570
Molecular FormulaC26H37N3O7
Molecular Weight503.60 g/mol
Exact Mass503.26
IUPAC Name(2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1CC2N(C(=O)OCCc3ccccc3)O[C@H](C)C(=O)N2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C26H37N3O7/c1-16(2)13-20-24(31)27(21(25(32)33)14-17(3)4)15-22-28(20)23(30)18(5)36-29(22)26(34)35-12-11-19-9-7-6-8-10-19/h6-10,16-18,20-22H,11-15H2,1-5H3,(H,32,33)/t18-,20+,21+,22?/m1/s1
InChIKeyAHVCZMMLLVOHPM-JWYYUFOWSA-N
XLogP2.91
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid (CID 170418570) is (2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid is CC(C)C[C@@H](C(=O)O)N1CC2N(C(=O)OCCc3ccccc3)O[C@H](C)C(=O)N2[C@@H](CC(C)C)C1=O.
What is the InChIKey of (2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid?
The InChIKey is AHVCZMMLLVOHPM-JWYYUFOWSA-N. The full InChI is InChI=1S/C26H37N3O7/c1-16(2)13-20-24(31)27(21(25(32)33)14-17(3)4)15-22-28(20)23(30)18(5)36-29(22)26(34)35-12-11-19-9-7-6-8-10-19/h6-10,16-18,20-22H,11-15H2,1-5H3,(H,32,33)/t18-,20+,21+,22?/m1/s1.
What are the key properties of (2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid?
(2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid has a molecular weight of 503.60 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid is sourced from PubChem (CID 170418570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).