(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C23H37N3O2S — CID 59915602

IUPAC(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-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)[C@@H](N)Sc1ccccc1
InChIInChI=1S/C23H37N3O2S/c1-23(2,3)25-22(28)19-13-16-9-7-8-10-17(16)14-26(19)15-20(27)21(24)29-18-11-5-4-6-12-18/h4-6,11-12,16-17,19-21,27H,7-10,13-15,24H2,1-3H3,(H,25,28)/t16-,17+,19-,20+,21-/m0/s1
InChIKeyZBVCIVDJEKEIFE-NXIXHYNASA-N
MW419.64 g/mol
LogP3.22
Rot. Bonds6

About (3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 59915602) has the molecular formula C23H37N3O2S and a molecular weight of 419.64 g/mol. Its IUPAC name is (3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-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,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID59915602
Molecular FormulaC23H37N3O2S
Molecular Weight419.64 g/mol
Exact Mass419.26
IUPAC Name(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-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)[C@@H](N)Sc1ccccc1
InChIInChI=1S/C23H37N3O2S/c1-23(2,3)25-22(28)19-13-16-9-7-8-10-17(16)14-26(19)15-20(27)21(24)29-18-11-5-4-6-12-18/h4-6,11-12,16-17,19-21,27H,7-10,13-15,24H2,1-3H3,(H,25,28)/t16-,17+,19-,20+,21-/m0/s1
InChIKeyZBVCIVDJEKEIFE-NXIXHYNASA-N
XLogP3.22
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.64
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-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,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 59915602) is (3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-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,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-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,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-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)[C@@H](N)Sc1ccccc1.
What is the InChIKey of (3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ZBVCIVDJEKEIFE-NXIXHYNASA-N. The full InChI is InChI=1S/C23H37N3O2S/c1-23(2,3)25-22(28)19-13-16-9-7-8-10-17(16)14-26(19)15-20(27)21(24)29-18-11-5-4-6-12-18/h4-6,11-12,16-17,19-21,27H,7-10,13-15,24H2,1-3H3,(H,25,28)/t16-,17+,19-,20+,21-/m0/s1.
What are the key properties of (3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 419.64 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 59915602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).