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

C26H42N4O6S — CID 25098724

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

(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-hydroxy-3-[(4-nitrophenyl)sulfonyl-propylamino]propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 25098724) has the molecular formula C26H42N4O6S and a molecular weight of 538.71 g/mol. Its IUPAC name is (3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-hydroxy-3-[(4-nitrophenyl)sulfonyl-propylamino]propyl]-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)-2-hydroxy-3-[(4-nitrophenyl)sulfonyl-propylamino]propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 25098724
• Molecular Formula: C26H42N4O6S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.28
• IUPAC Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-hydroxy-3-[(4-nitrophenyl)sulfonyl-propylamino]propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CCCN(C[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H42N4O6S/c1-5-14-29(37(35,36)23-12-10-21(11-13-23)30(33)34)18-22(31)17-28-16-20-9-7-6-8-19(20)15-24(28)25(32)27-26(2,3)4/h10-13,19-20,22,24,31H,5-9,14-18H2,1-4H3,(H,27,32)/t19-,20+,22+,24-/m0/s1
• InChIKey: OTKUZOZACXUYEV-IKJKNFHUSA-N
• XLogP: 3.15
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-hydroxy-3-[(4-nitrophenyl)sulfonyl-propylamino]propyl]-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)-2-hydroxy-3-[(4-nitrophenyl)sulfonyl-propylamino]propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 25098724) is (3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-hydroxy-3-[(4-nitrophenyl)sulfonyl-propylamino]propyl]-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)-2-hydroxy-3-[(4-nitrophenyl)sulfonyl-propylamino]propyl]-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)-2-hydroxy-3-[(4-nitrophenyl)sulfonyl-propylamino]propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CCCN(C[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is OTKUZOZACXUYEV-IKJKNFHUSA-N. The full InChI is InChI=1S/C26H42N4O6S/c1-5-14-29(37(35,36)23-12-10-21(11-13-23)30(33)34)18-22(31)17-28-16-20-9-7-6-8-19(20)15-24(28)25(32)27-26(2,3)4/h10-13,19-20,22,24,31H,5-9,14-18H2,1-4H3,(H,27,32)/t19-,20+,22+,24-/m0/s1.

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

(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-hydroxy-3-[(4-nitrophenyl)sulfonyl-propylamino]propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 538.71 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-hydroxy-3-[(4-nitrophenyl)sulfonyl-propylamino]propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 25098724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).