(3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide

C38H47N5O5 — CID 163240331

IUPAC(3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide
SMILESCCCCCCNC(=O)N1O[C@H](Cc2ccccc2)C(=O)N2C1CN(CCC(c1ccccc1)c1ccccc1)C(=O)[C@@H]2CCC(N)=O
InChIInChI=1S/C38H47N5O5/c1-2-3-4-14-24-40-38(47)43-35-27-41(25-23-31(29-17-10-6-11-18-29)30-19-12-7-13-20-30)36(45)32(21-22-34(39)44)42(35)37(46)33(48-43)26-28-15-8-5-9-16-28/h5-13,15-20,31-33,35H,2-4,14,21-27H2,1H3,(H2,39,44)(H,40,47)/t32-,33+,35?/m0/s1
InChIKeyMEWPSYYPKFOLIN-KTQZDYDHSA-N
MW653.82 g/mol
LogP4.99
Rot. Bonds15

About (3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide

(3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide (PubChem CID 163240331) has the molecular formula C38H47N5O5 and a molecular weight of 653.82 g/mol. Its IUPAC name is (3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide
PubChem CID163240331
Molecular FormulaC38H47N5O5
Molecular Weight653.82 g/mol
Exact Mass653.36
IUPAC Name(3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide
SMILESCCCCCCNC(=O)N1O[C@H](Cc2ccccc2)C(=O)N2C1CN(CCC(c1ccccc1)c1ccccc1)C(=O)[C@@H]2CCC(N)=O
InChIInChI=1S/C38H47N5O5/c1-2-3-4-14-24-40-38(47)43-35-27-41(25-23-31(29-17-10-6-11-18-29)30-19-12-7-13-20-30)36(45)32(21-22-34(39)44)42(35)37(46)33(48-43)26-28-15-8-5-9-16-28/h5-13,15-20,31-33,35H,2-4,14,21-27H2,1H3,(H2,39,44)(H,40,47)/t32-,33+,35?/m0/s1
InChIKeyMEWPSYYPKFOLIN-KTQZDYDHSA-N
XLogP4.99
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.82
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide?
The IUPAC name of (3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide (CID 163240331) is (3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide.
What is the SMILES notation for (3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide?
The canonical SMILES for (3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide is CCCCCCNC(=O)N1O[C@H](Cc2ccccc2)C(=O)N2C1CN(CCC(c1ccccc1)c1ccccc1)C(=O)[C@@H]2CCC(N)=O.
What is the InChIKey of (3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide?
The InChIKey is MEWPSYYPKFOLIN-KTQZDYDHSA-N. The full InChI is InChI=1S/C38H47N5O5/c1-2-3-4-14-24-40-38(47)43-35-27-41(25-23-31(29-17-10-6-11-18-29)30-19-12-7-13-20-30)36(45)32(21-22-34(39)44)42(35)37(46)33(48-43)26-28-15-8-5-9-16-28/h5-13,15-20,31-33,35H,2-4,14,21-27H2,1H3,(H2,39,44)(H,40,47)/t32-,33+,35?/m0/s1.
What are the key properties of (3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide?
(3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide has a molecular weight of 653.82 g/mol, XLogP of 4.99, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide is sourced from PubChem (CID 163240331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).