tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate

C29H35ClF2N6O7S — CID 87078953

About tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate

tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate (PubChem CID 87078953) has the molecular formula C29H35ClF2N6O7S and a molecular weight of 685.15 g/mol. Its IUPAC name is tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate
• PubChem CID: 87078953
• Molecular Formula: C29H35ClF2N6O7S
• Molecular Weight: 685.15 g/mol
• Exact Mass: 684.19
• IUPAC Name: tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCCNS(=O)(=O)NC(=O)OC(C)(C)C)CON(C=O)c1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C29H35ClF2N6O7S/c1-19(40)38(34-16-21-7-5-9-25(32)27(21)30)24(8-6-12-35-46(42,43)36-28(41)45-29(2,3)4)17-44-37(18-39)26-14-22-13-23(31)11-10-20(22)15-33-26/h5,7,9-11,13-15,18,24,34-35H,6,8,12,16-17H2,1-4H3,(H,36,41)/t24-/m0/s1
• InChIKey: RFSCMJLHKLKUKS-DEOSSOPVSA-N
• XLogP: 4.12
• TPSA: 159.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.15
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate?

The IUPAC name of tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate (CID 87078953) is tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate?

The canonical SMILES for tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCCNS(=O)(=O)NC(=O)OC(C)(C)C)CON(C=O)c1cc2cc(F)ccc2cn1.

What is the InChIKey of tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate?

The InChIKey is RFSCMJLHKLKUKS-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H35ClF2N6O7S/c1-19(40)38(34-16-21-7-5-9-25(32)27(21)30)24(8-6-12-35-46(42,43)36-28(41)45-29(2,3)4)17-44-37(18-39)26-14-22-13-23(31)11-10-20(22)15-33-26/h5,7,9-11,13-15,18,24,34-35H,6,8,12,16-17H2,1-4H3,(H,36,41)/t24-/m0/s1.

What are the key properties of tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate?

tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate has a molecular weight of 685.15 g/mol, XLogP of 4.12, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(4S)-4-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(6-fluoroisoquinolin-3-yl)-formylamino]oxypentyl]sulfamoyl]carbamate is sourced from PubChem (CID 87078953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).