tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

C42H56FN5O9S — CID 20828455

About tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 20828455) has the molecular formula C42H56FN5O9S and a molecular weight of 826.00 g/mol. Its IUPAC name is tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 20828455
• Molecular Formula: C42H56FN5O9S
• Molecular Weight: 826.00 g/mol
• Exact Mass: 825.38
• IUPAC Name: tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CN(C(=O)OC(C)(C)C)C1(c2cccc(F)c2)CC1)C(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C42H56FN5O9S/c1-28(2)25-46(58(55,56)33-19-17-32(18-20-33)48(53)54)26-35(49)34(23-29-13-10-9-11-14-29)44-38(51)37(40(3,4)5)45-36(50)27-47(39(52)57-41(6,7)8)42(21-22-42)30-15-12-16-31(43)24-30/h9-20,24,28,34-35,37,49H,21-23,25-27H2,1-8H3,(H,44,51)(H,45,50)
• InChIKey: GTYWBTBYJHYXIB-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 188.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.00
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (CID 20828455) is tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CN(C(=O)OC(C)(C)C)C1(c2cccc(F)c2)CC1)C(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is GTYWBTBYJHYXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56FN5O9S/c1-28(2)25-46(58(55,56)33-19-17-32(18-20-33)48(53)54)26-35(49)34(23-29-13-10-9-11-14-29)44-38(51)37(40(3,4)5)45-36(50)27-47(39(52)57-41(6,7)8)42(21-22-42)30-15-12-16-31(43)24-30/h9-20,24,28,34-35,37,49H,21-23,25-27H2,1-8H3,(H,44,51)(H,45,50).

What are the key properties of tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 826.00 g/mol, XLogP of 5.93, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 20828455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).