(3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C31H42N4O8S — CID 25098824

IUPAC(3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H42N4O8S/c1-31(2,3)32-30(37)27-15-22-6-4-5-7-23(22)17-33(27)18-25(36)19-34(16-21-8-13-28-29(14-21)43-20-42-28)44(40,41)26-11-9-24(10-12-26)35(38)39/h8-14,22-23,25,27,36H,4-7,15-20H2,1-3H3,(H,32,37)/t22-,23+,25+,27-/m0/s1
InChIKeyOMQFMUKKJYQBQS-UUNMANHLSA-N
MW630.76 g/mol
LogP3.67
Rot. Bonds10

About (3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 25098824) has the molecular formula C31H42N4O8S and a molecular weight of 630.76 g/mol. Its IUPAC name is (3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID25098824
Molecular FormulaC31H42N4O8S
Molecular Weight630.76 g/mol
Exact Mass630.27
IUPAC Name(3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H42N4O8S/c1-31(2,3)32-30(37)27-15-22-6-4-5-7-23(22)17-33(27)18-25(36)19-34(16-21-8-13-28-29(14-21)43-20-42-28)44(40,41)26-11-9-24(10-12-26)35(38)39/h8-14,22-23,25,27,36H,4-7,15-20H2,1-3H3,(H,32,37)/t22-,23+,25+,27-/m0/s1
InChIKeyOMQFMUKKJYQBQS-UUNMANHLSA-N
XLogP3.67
TPSA151.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.76
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 25098824) is (3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OMQFMUKKJYQBQS-UUNMANHLSA-N. The full InChI is InChI=1S/C31H42N4O8S/c1-31(2,3)32-30(37)27-15-22-6-4-5-7-23(22)17-33(27)18-25(36)19-34(16-21-8-13-28-29(14-21)43-20-42-28)44(40,41)26-11-9-24(10-12-26)35(38)39/h8-14,22-23,25,27,36H,4-7,15-20H2,1-3H3,(H,32,37)/t22-,23+,25+,27-/m0/s1.
What are the key properties of (3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
(3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 630.76 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-2-[(2R)-3-[1,3-benzodioxol-5-ylmethyl-(4-nitrophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 25098824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).