(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

C24H29N3O6 — CID 58632010

IUPAC(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
SMILESCCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CC[C@@H]2C/C=C\C[C@H](NC(=O)c3ccccc3)C(=O)N21
InChIInChI=1S/C24H29N3O6/c1-2-32-24-18(14-20(28)33-24)26-22(30)19-13-12-16-10-6-7-11-17(23(31)27(16)19)25-21(29)15-8-4-3-5-9-15/h3-9,16-19,24H,2,10-14H2,1H3,(H,25,29)(H,26,30)/b7-6-/t16-,17-,18-,19-,24?/m0/s1
InChIKeyINGWTRIWYLEONP-SXILQVKWSA-N
MW455.51 g/mol
LogP1.29
Rot. Bonds6

About (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

(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 (PubChem CID 58632010) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58632010
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name(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
SMILESCCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CC[C@@H]2C/C=C\C[C@H](NC(=O)c3ccccc3)C(=O)N21
InChIInChI=1S/C24H29N3O6/c1-2-32-24-18(14-20(28)33-24)26-22(30)19-13-12-16-10-6-7-11-17(23(31)27(16)19)25-21(29)15-8-4-3-5-9-15/h3-9,16-19,24H,2,10-14H2,1H3,(H,25,29)(H,26,30)/b7-6-/t16-,17-,18-,19-,24?/m0/s1
InChIKeyINGWTRIWYLEONP-SXILQVKWSA-N
XLogP1.29
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[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)-5-oxo-6-[[2-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91411248
(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
(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
(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)-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,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
[4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-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 23571405
(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)-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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CC[C@@H]2C/C=C\C[C@H](NC(=O)c3ccccc3)C(=O)N21.
What is the InChIKey of (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?
The InChIKey is INGWTRIWYLEONP-SXILQVKWSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-2-32-24-18(14-20(28)33-24)26-22(30)19-13-12-16-10-6-7-11-17(23(31)27(16)19)25-21(29)15-8-4-3-5-9-15/h3-9,16-19,24H,2,10-14H2,1H3,(H,25,29)(H,26,30)/b7-6-/t16-,17-,18-,19-,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.51 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58632010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).