(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

C26H33N3O7 — CID 90928372

IUPAC(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
SMILESCCOC1OC(=O)CC1NC(=O)[C@@H]1CC[C@H]2CC(C)=CC[C@H](NC(=O)c3ccc(O)c(C)c3)C(=O)N21
InChIInChI=1S/C26H33N3O7/c1-4-35-26-19(13-22(31)36-26)28-24(33)20-9-7-17-11-14(2)5-8-18(25(34)29(17)20)27-23(32)16-6-10-21(30)15(3)12-16/h5-6,10,12,17-20,26,30H,4,7-9,11,13H2,1-3H3,(H,27,32)(H,28,33)/t17-,18-,19?,20-,26?/m0/s1
InChIKeyRUKWOTYAGSZYEI-UKVQTIKCSA-N
MW499.56 g/mol
LogP1.69
Rot. Bonds6

About (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

(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 (PubChem CID 90928372) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90928372
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name(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
SMILESCCOC1OC(=O)CC1NC(=O)[C@@H]1CC[C@H]2CC(C)=CC[C@H](NC(=O)c3ccc(O)c(C)c3)C(=O)N21
InChIInChI=1S/C26H33N3O7/c1-4-35-26-19(13-22(31)36-26)28-24(33)20-9-7-17-11-14(2)5-8-18(25(34)29(17)20)27-23(32)16-6-10-21(30)15(3)12-16/h5-6,10,12,17-20,26,30H,4,7-9,11,13H2,1-3H3,(H,27,32)(H,28,33)/t17-,18-,19?,20-,26?/m0/s1
InChIKeyRUKWOTYAGSZYEI-UKVQTIKCSA-N
XLogP1.69
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
[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
(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,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-[(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-(isoquinoline-1-carbonylamino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90694713
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC1OC(=O)CC1NC(=O)[C@@H]1CC[C@H]2CC(C)=CC[C@H](NC(=O)c3ccc(O)c(C)c3)C(=O)N21.
What is the InChIKey of (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?
The InChIKey is RUKWOTYAGSZYEI-UKVQTIKCSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-4-35-26-19(13-22(31)36-26)28-24(33)20-9-7-17-11-14(2)5-8-18(25(34)29(17)20)27-23(32)16-6-10-21(30)15(3)12-16/h5-6,10,12,17-20,26,30H,4,7-9,11,13H2,1-3H3,(H,27,32)(H,28,33)/t17-,18-,19?,20-,26?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.56 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90928372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).