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

C32H46N4O7S2 — CID 44632065

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

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[methoxymethyl-(2-nitrophenyl)sulfonylamino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 44632065) has the molecular formula C32H46N4O7S2 and a molecular weight of 662.88 g/mol. Its IUPAC name is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[methoxymethyl-(2-nitrophenyl)sulfonylamino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[methoxymethyl-(2-nitrophenyl)sulfonylamino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 44632065
• Molecular Formula: C32H46N4O7S2
• Molecular Weight: 662.88 g/mol
• Exact Mass: 662.28
• IUPAC Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[methoxymethyl-(2-nitrophenyl)sulfonylamino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: COCN([C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C32H46N4O7S2/c1-32(2,3)33-31(38)27-18-23-12-8-9-13-24(23)19-34(27)20-29(37)28(21-44-25-14-6-5-7-15-25)35(22-43-4)45(41,42)30-17-11-10-16-26(30)36(39)40/h5-7,10-11,14-17,23-24,27-29,37H,8-9,12-13,18-22H2,1-4H3,(H,33,38)/t23-,24+,27-,28-,29+/m0/s1
• InChIKey: LYGGBBIRDFIEIM-BTEQVPEFSA-N
• XLogP: 4.51
• TPSA: 142.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.88
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[methoxymethyl-(2-nitrophenyl)sulfonylamino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[methoxymethyl-(2-nitrophenyl)sulfonylamino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 44632065) is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[methoxymethyl-(2-nitrophenyl)sulfonylamino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[methoxymethyl-(2-nitrophenyl)sulfonylamino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[methoxymethyl-(2-nitrophenyl)sulfonylamino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is COCN([C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[methoxymethyl-(2-nitrophenyl)sulfonylamino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is LYGGBBIRDFIEIM-BTEQVPEFSA-N. The full InChI is InChI=1S/C32H46N4O7S2/c1-32(2,3)33-31(38)27-18-23-12-8-9-13-24(23)19-34(27)20-29(37)28(21-44-25-14-6-5-7-15-25)35(22-43-4)45(41,42)30-17-11-10-16-26(30)36(39)40/h5-7,10-11,14-17,23-24,27-29,37H,8-9,12-13,18-22H2,1-4H3,(H,33,38)/t23-,24+,27-,28-,29+/m0/s1.

What are the key properties of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[methoxymethyl-(2-nitrophenyl)sulfonylamino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[methoxymethyl-(2-nitrophenyl)sulfonylamino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 662.88 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[methoxymethyl-(2-nitrophenyl)sulfonylamino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 44632065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).