2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide

C49H73N7O11S2 — CID 159417509

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 159417509) has the molecular formula C49H73N7O11S2 and a molecular weight of 1000.29 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide
• PubChem CID: 159417509
• Molecular Formula: C49H73N7O11S2
• Molecular Weight: 1000.29 g/mol
• Exact Mass: 999.48
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide
• SMILES: CC(C)(CCCC#N)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1cccc([N+](=O)[O-])c1.CC(C)CN(CC(C)(C)CCCCN)S(=O)(=O)c1cccc(N)c1
• InChI: InChI=1S/C31H40N4O9S.C18H33N3O2S/c1-31(2,14-6-7-15-32)21-34(45(40,41)24-12-8-11-23(18-24)35(38)39)19-27(36)26(17-22-9-4-3-5-10-22)33-30(37)44-28-20-43-29-25(28)13-16-42-29;1-15(2)13-21(14-18(3,4)10-5-6-11-19)24(22,23)17-9-7-8-16(20)12-17/h3-5,8-12,18,25-29,36H,6-7,13-14,16-17,19-21H2,1-2H3,(H,33,37);7-9,12,15H,5-6,10-11,13-14,19-20H2,1-4H3/t25?,26-,27?,28?,29?;/m0./s1
• InChIKey: LPIOOQVXTDSKFI-ORCSIGSOSA-N
• XLogP: 6.84
• TPSA: 270.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.29
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide (CID 159417509) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide is CC(C)(CCCC#N)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1cccc([N+](=O)[O-])c1.CC(C)CN(CC(C)(C)CCCCN)S(=O)(=O)c1cccc(N)c1.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide?

The InChIKey is LPIOOQVXTDSKFI-ORCSIGSOSA-N. The full InChI is InChI=1S/C31H40N4O9S.C18H33N3O2S/c1-31(2,14-6-7-15-32)21-34(45(40,41)24-12-8-11-23(18-24)35(38)39)19-27(36)26(17-22-9-4-3-5-10-22)33-30(37)44-28-20-43-29-25(28)13-16-42-29;1-15(2)13-21(14-18(3,4)10-5-6-11-19)24(22,23)17-9-7-8-16(20)12-17/h3-5,8-12,18,25-29,36H,6-7,13-14,16-17,19-21H2,1-2H3,(H,33,37);7-9,12,15H,5-6,10-11,13-14,19-20H2,1-4H3/t25?,26-,27?,28?,29?;/m0./s1.

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 1000.29 g/mol, XLogP of 6.84, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(3-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 159417509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).