tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate

C37H44ClN3O7S — CID 70850125

About tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate

tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate (PubChem CID 70850125) has the molecular formula C37H44ClN3O7S and a molecular weight of 710.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate
• PubChem CID: 70850125
• Molecular Formula: C37H44ClN3O7S
• Molecular Weight: 710.29 g/mol
• Exact Mass: 709.26
• IUPAC Name: tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate
• SMILES: C[C@H](Oc1cccc(CNC(=O)C2c3ccccc3C(=O)N(C3CCCCC3NS(C)(=O)=O)C2c2ccc(Cl)cc2)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H44ClN3O7S/c1-23(36(44)48-37(2,3)4)47-27-12-10-11-24(21-27)22-39-34(42)32-28-13-6-7-14-29(28)35(43)41(33(32)25-17-19-26(38)20-18-25)31-16-9-8-15-30(31)40-49(5,45)46/h6-7,10-14,17-21,23,30-33,40H,8-9,15-16,22H2,1-5H3,(H,39,42)/t23-,30?,31?,32?,33?/m0/s1
• InChIKey: NIBXSDSDGWCAAV-PKWCLOESSA-N
• XLogP: 5.91
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.29
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate?

The IUPAC name of tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate (CID 70850125) is tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate is C[C@H](Oc1cccc(CNC(=O)C2c3ccccc3C(=O)N(C3CCCCC3NS(C)(=O)=O)C2c2ccc(Cl)cc2)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate?

The InChIKey is NIBXSDSDGWCAAV-PKWCLOESSA-N. The full InChI is InChI=1S/C37H44ClN3O7S/c1-23(36(44)48-37(2,3)4)47-27-12-10-11-24(21-27)22-39-34(42)32-28-13-6-7-14-29(28)35(43)41(33(32)25-17-19-26(38)20-18-25)31-16-9-8-15-30(31)40-49(5,45)46/h6-7,10-14,17-21,23,30-33,40H,8-9,15-16,22H2,1-5H3,(H,39,42)/t23-,30?,31?,32?,33?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate?

tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate has a molecular weight of 710.29 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[3-[[[3-(4-chlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]phenoxy]propanoate is sourced from PubChem (CID 70850125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).