(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

C25H33N3O6 — CID 91585940

IUPAC(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
SMILESCCOC1OC(=O)CC1NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3ccccc3C)C(=O)N21
InChIInChI=1S/C25H33N3O6/c1-3-33-25-19(14-21(29)34-25)27-23(31)20-13-12-16-9-5-7-11-18(24(32)28(16)20)26-22(30)17-10-6-4-8-15(17)2/h4,6,8,10,16,18-20,25H,3,5,7,9,11-14H2,1-2H3,(H,26,30)(H,27,31)/t16-,18-,19?,20-,25?/m0/s1
InChIKeyJZAZEROIUAABSX-NVTAUISTSA-N
MW471.55 g/mol
LogP1.82
Rot. Bonds6

About (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

(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 (PubChem CID 91585940) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91585940
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name(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
SMILESCCOC1OC(=O)CC1NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3ccccc3C)C(=O)N21
InChIInChI=1S/C25H33N3O6/c1-3-33-25-19(14-21(29)34-25)27-23(31)20-13-12-16-9-5-7-11-18(24(32)28(16)20)26-22(30)17-10-6-4-8-15(17)2/h4,6,8,10,16,18-20,25H,3,5,7,9,11-14H2,1-2H3,(H,26,30)(H,27,31)/t16-,18-,19?,20-,25?/m0/s1
InChIKeyJZAZEROIUAABSX-NVTAUISTSA-N
XLogP1.82
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(3S,6S,10aS)-6-[(2-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90744363
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-5-oxo-6-[[2-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91411248
(3S,6S,10aS)-6-[(5-chloro-2-methylbenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91172166
(4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide
CID 90914868
(3S,6S,8Z,10aR)-6-benzamido-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 58632010
(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
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-6-[(4-hydroxy-3-methylbenzoyl)amino]-9-methyl-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90928372
[4-[[(3S,6S,10aS)-3-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate
CID 90898260
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-6-(isoquinoline-1-carbonylamino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90694713
(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59730823
(4S,7S,11aR)-7-(1-benzothiophene-2-carbonylamino)-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,11,11a-octahydropyrido[1,2-a]azocine-4-carboxamide
CID 91479845
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC1OC(=O)CC1NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3ccccc3C)C(=O)N21.
What is the InChIKey of (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?
The InChIKey is JZAZEROIUAABSX-NVTAUISTSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-3-33-25-19(14-21(29)34-25)27-23(31)20-13-12-16-9-5-7-11-18(24(32)28(16)20)26-22(30)17-10-6-4-8-15(17)2/h4,6,8,10,16,18-20,25H,3,5,7,9,11-14H2,1-2H3,(H,26,30)(H,27,31)/t16-,18-,19?,20-,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.55 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91585940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).