tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate

C34H40ClN3O6S2 — CID 70849908

About tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate

tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate (PubChem CID 70849908) has the molecular formula C34H40ClN3O6S2 and a molecular weight of 686.30 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate
• PubChem CID: 70849908
• Molecular Formula: C34H40ClN3O6S2
• Molecular Weight: 686.30 g/mol
• Exact Mass: 685.20
• IUPAC Name: tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1sccc1CCNC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C34H40ClN3O6S2/c1-34(2,3)44-33(41)30-22(18-20-45-30)17-19-36-31(39)28-24-9-5-6-10-25(24)32(40)38(29(28)21-13-15-23(35)16-14-21)27-12-8-7-11-26(27)37-46(4,42)43/h5-6,9-10,13-16,18,20,26-29,37H,7-8,11-12,17,19H2,1-4H3,(H,36,39)/t26-,27-,28+,29-/m0/s1
• InChIKey: XVGVYZQSKSUNKH-FKWFRFQNSA-N
• XLogP: 5.86
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.30
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate (CID 70849908) is tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate is CC(C)(C)OC(=O)c1sccc1CCNC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate?

The InChIKey is XVGVYZQSKSUNKH-FKWFRFQNSA-N. The full InChI is InChI=1S/C34H40ClN3O6S2/c1-34(2,3)44-33(41)30-22(18-20-45-30)17-19-36-31(39)28-24-9-5-6-10-25(24)32(40)38(29(28)21-13-15-23(35)16-14-21)27-12-8-7-11-26(27)37-46(4,42)43/h5-6,9-10,13-16,18,20,26-29,37H,7-8,11-12,17,19H2,1-4H3,(H,36,39)/t26-,27-,28+,29-/m0/s1.

What are the key properties of tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate?

tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate has a molecular weight of 686.30 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 70849908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).