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

C30H45N5O4S — CID 25098786

IUPAC(3S,4aS,8aS)-2-[(2R)-3-[(3-aminophenyl)methyl-(4-aminophenyl)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(Cc1cccc(N)c1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C30H45N5O4S/c1-30(2,3)33-29(37)28-16-22-8-4-5-9-23(22)18-34(28)19-26(36)20-35(17-21-7-6-10-25(32)15-21)40(38,39)27-13-11-24(31)12-14-27/h6-7,10-15,22-23,26,28,36H,4-5,8-9,16-20,31-32H2,1-3H3,(H,33,37)/t22-,23+,26+,28-/m0/s1
InChIKeyMYSUTPWSABQSCK-WMSJLGCSSA-N
MW571.79 g/mol
LogP3.20
Rot. Bonds9

About (3S,4aS,8aS)-2-[(2R)-3-[(3-aminophenyl)methyl-(4-aminophenyl)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-[(3-aminophenyl)methyl-(4-aminophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 25098786) has the molecular formula C30H45N5O4S and a molecular weight of 571.79 g/mol. Its IUPAC name is (3S,4aS,8aS)-2-[(2R)-3-[(3-aminophenyl)methyl-(4-aminophenyl)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-[(3-aminophenyl)methyl-(4-aminophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID25098786
Molecular FormulaC30H45N5O4S
Molecular Weight571.79 g/mol
Exact Mass571.32
IUPAC Name(3S,4aS,8aS)-2-[(2R)-3-[(3-aminophenyl)methyl-(4-aminophenyl)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(Cc1cccc(N)c1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C30H45N5O4S/c1-30(2,3)33-29(37)28-16-22-8-4-5-9-23(22)18-34(28)19-26(36)20-35(17-21-7-6-10-25(32)15-21)40(38,39)27-13-11-24(31)12-14-27/h6-7,10-15,22-23,26,28,36H,4-5,8-9,16-20,31-32H2,1-3H3,(H,33,37)/t22-,23+,26+,28-/m0/s1
InChIKeyMYSUTPWSABQSCK-WMSJLGCSSA-N
XLogP3.20
TPSA141.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.79
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4aS,8aS)-2-[(2R)-3-[(3-aminophenyl)methyl-(4-aminophenyl)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-[(3-aminophenyl)methyl-(4-aminophenyl)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-[(3-aminophenyl)methyl-(4-aminophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 25098786) is (3S,4aS,8aS)-2-[(2R)-3-[(3-aminophenyl)methyl-(4-aminophenyl)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-[(3-aminophenyl)methyl-(4-aminophenyl)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-[(3-aminophenyl)methyl-(4-aminophenyl)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(Cc1cccc(N)c1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of (3S,4aS,8aS)-2-[(2R)-3-[(3-aminophenyl)methyl-(4-aminophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MYSUTPWSABQSCK-WMSJLGCSSA-N. The full InChI is InChI=1S/C30H45N5O4S/c1-30(2,3)33-29(37)28-16-22-8-4-5-9-23(22)18-34(28)19-26(36)20-35(17-21-7-6-10-25(32)15-21)40(38,39)27-13-11-24(31)12-14-27/h6-7,10-15,22-23,26,28,36H,4-5,8-9,16-20,31-32H2,1-3H3,(H,33,37)/t22-,23+,26+,28-/m0/s1.
What are the key properties of (3S,4aS,8aS)-2-[(2R)-3-[(3-aminophenyl)methyl-(4-aminophenyl)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-[(3-aminophenyl)methyl-(4-aminophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 571.79 g/mol, XLogP of 3.20, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-2-[(2R)-3-[(3-aminophenyl)methyl-(4-aminophenyl)sulfonylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 25098786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).