(4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide

C33H34N4O7 — CID 90860755

IUPAC(4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
SMILESO=C1CC(NC(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4cccc5ccccc45)C(=O)N32)C(O)O1
InChIInChI=1S/C33H34N4O7/c38-28-17-26(33(43)44-28)35-30(40)27-19-36(31(41)21-10-2-1-3-11-21)18-22-13-5-7-16-25(32(42)37(22)27)34-29(39)24-15-8-12-20-9-4-6-14-23(20)24/h1-4,6,8-12,14-15,22,25-27,33,43H,5,7,13,16-19H2,(H,34,39)(H,35,40)/t22-,25-,26?,27-,33?/m0/s1
InChIKeyDQDBEBBOIXZTFN-JIRVJBSGSA-N
MW598.66 g/mol
LogP1.98
Rot. Bonds5

About (4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide

(4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide (PubChem CID 90860755) has the molecular formula C33H34N4O7 and a molecular weight of 598.66 g/mol. Its IUPAC name is (4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide.

Molecular Properties

Compound Name(4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
PubChem CID90860755
Molecular FormulaC33H34N4O7
Molecular Weight598.66 g/mol
Exact Mass598.24
IUPAC Name(4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
SMILESO=C1CC(NC(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4cccc5ccccc45)C(=O)N32)C(O)O1
InChIInChI=1S/C33H34N4O7/c38-28-17-26(33(43)44-28)35-30(40)27-19-36(31(41)21-10-2-1-3-11-21)18-22-13-5-7-16-25(32(42)37(22)27)34-29(39)24-15-8-12-20-9-4-6-14-23(20)24/h1-4,6,8-12,14-15,22,25-27,33,43H,5,7,13,16-19H2,(H,34,39)(H,35,40)/t22-,25-,26?,27-,33?/m0/s1
InChIKeyDQDBEBBOIXZTFN-JIRVJBSGSA-N
XLogP1.98
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.66
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide with MolForge

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Related Compounds

2-acetyl-7-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 75020857
(4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 91347961
(4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 91338176
N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxamide
CID 75020878
(4S,7S,9Z,11aS)-2-acetyl-7-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 58741989
(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91453830
(8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 23571414
benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate
CID 90934252
benzyl (4S,7S,9Z,11aS)-4-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate
CID 11635889
(4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 91279487
(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-6-(naphthalene-2-carbonylamino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90890743
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-6-[(2-methylbenzoyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91585940

Frequently Asked Questions

What is the IUPAC name of (4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?
The IUPAC name of (4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide (CID 90860755) is (4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide.
What is the SMILES notation for (4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?
The canonical SMILES for (4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide is O=C1CC(NC(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4cccc5ccccc45)C(=O)N32)C(O)O1.
What is the InChIKey of (4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?
The InChIKey is DQDBEBBOIXZTFN-JIRVJBSGSA-N. The full InChI is InChI=1S/C33H34N4O7/c38-28-17-26(33(43)44-28)35-30(40)27-19-36(31(41)21-10-2-1-3-11-21)18-22-13-5-7-16-25(32(42)37(22)27)34-29(39)24-15-8-12-20-9-4-6-14-23(20)24/h1-4,6,8-12,14-15,22,25-27,33,43H,5,7,13,16-19H2,(H,34,39)(H,35,40)/t22-,25-,26?,27-,33?/m0/s1.
What are the key properties of (4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?
(4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide has a molecular weight of 598.66 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide is sourced from PubChem (CID 90860755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).