tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate

C38H42FN5O6S — CID 157162146

About tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate

tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate (PubChem CID 157162146) has the molecular formula C38H42FN5O6S and a molecular weight of 715.85 g/mol. Its IUPAC name is tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate
• PubChem CID: 157162146
• Molecular Formula: C38H42FN5O6S
• Molecular Weight: 715.85 g/mol
• Exact Mass: 715.28
• IUPAC Name: tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCC(=O)Cc1cccc(NS(=O)(=O)c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)c(F)c2)c1
• InChI: InChI=1S/C38H42FN5O6S/c1-38(2,3)50-37(47)42-16-6-4-5-10-29(45)19-24-8-7-9-28(18-24)44-51(48,49)30-12-14-31(34(39)22-30)27-21-33(35(40)43-23-27)25-11-13-32-26(20-25)15-17-41-36(32)46/h7-9,11-14,18,20-23,44H,4-6,10,15-17,19H2,1-3H3,(H2,40,43)(H,41,46)(H,42,47)
• InChIKey: AMMQYBRISHGPBN-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 169.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.85
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate?

The IUPAC name of tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate (CID 157162146) is tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate.

What is the SMILES notation for tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate?

The canonical SMILES for tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate is CC(C)(C)OC(=O)NCCCCCC(=O)Cc1cccc(NS(=O)(=O)c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)c(F)c2)c1.

What is the InChIKey of tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate?

The InChIKey is AMMQYBRISHGPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN5O6S/c1-38(2,3)50-37(47)42-16-6-4-5-10-29(45)19-24-8-7-9-28(18-24)44-51(48,49)30-12-14-31(34(39)22-30)27-21-33(35(40)43-23-27)25-11-13-32-26(20-25)15-17-41-36(32)46/h7-9,11-14,18,20-23,44H,4-6,10,15-17,19H2,1-3H3,(H2,40,43)(H,41,46)(H,42,47).

What are the key properties of tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate?

tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate has a molecular weight of 715.85 g/mol, XLogP of 6.42, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-6-oxoheptyl]carbamate is sourced from PubChem (CID 157162146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).