tert-butyl N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate

C55H75Cl4N9O12S2 — CID 90041166

About tert-butyl N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate

tert-butyl N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate (PubChem CID 90041166) has the molecular formula C55H75Cl4N9O12S2 and a molecular weight of 1260.20 g/mol. Its IUPAC name is tert-butyl N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate
• PubChem CID: 90041166
• Molecular Formula: C55H75Cl4N9O12S2
• Molecular Weight: 1260.20 g/mol
• Exact Mass: 1257.37
• IUPAC Name: tert-butyl N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCN(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(=O)OC(C)(C)C)c2)C1
• InChI: InChI=1S/C55H75Cl4N9O12S2/c1-55(2,3)80-54(71)68(18-12-60-52(69)62-14-20-76-24-26-78-22-16-64-81(72,73)42-10-6-8-38(28-42)46-34-66(4)36-48-44(46)30-40(56)32-50(48)58)19-13-61-53(70)63-15-21-77-25-27-79-23-17-65-82(74,75)43-11-7-9-39(29-43)47-35-67(5)37-49-45(47)31-41(57)33-51(49)59/h6-11,28-33,46-47,64-65H,12-27,34-37H2,1-5H3,(H2,60,62,69)(H2,61,63,70)/t46-,47-/m0/s1
• InChIKey: SPVRRVLTBBWRFZ-MVRBIKRMSA-N
• XLogP: 6.61
• TPSA: 247.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1260.20
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate (CID 90041166) is tert-butyl N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCN(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(=O)OC(C)(C)C)c2)C1.

What is the InChIKey of tert-butyl N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate?

The InChIKey is SPVRRVLTBBWRFZ-MVRBIKRMSA-N. The full InChI is InChI=1S/C55H75Cl4N9O12S2/c1-55(2,3)80-54(71)68(18-12-60-52(69)62-14-20-76-24-26-78-22-16-64-81(72,73)42-10-6-8-38(28-42)46-34-66(4)36-48-44(46)30-40(56)32-50(48)58)19-13-61-53(70)63-15-21-77-25-27-79-23-17-65-82(74,75)43-11-7-9-39(29-43)47-35-67(5)37-49-45(47)31-41(57)33-51(49)59/h6-11,28-33,46-47,64-65H,12-27,34-37H2,1-5H3,(H2,60,62,69)(H2,61,63,70)/t46-,47-/m0/s1.

What are the key properties of tert-butyl N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate?

tert-butyl N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate has a molecular weight of 1260.20 g/mol, XLogP of 6.61, 30 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N,N-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]carbamate is sourced from PubChem (CID 90041166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).