tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C42H44ClN5O6S — CID 69151038

About tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 69151038) has the molecular formula C42H44ClN5O6S and a molecular weight of 782.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 69151038
• Molecular Formula: C42H44ClN5O6S
• Molecular Weight: 782.36 g/mol
• Exact Mass: 781.27
• IUPAC Name: tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2NS(=O)(=O)c2ccccc2C#N)CC1
• InChI: InChI=1S/C42H44ClN5O6S/c1-42(2,3)54-41(51)48-27-32-12-5-4-10-30(32)25-37(48)39(49)45-36(24-28-16-18-33(43)19-17-28)40(50)47-22-20-29(21-23-47)34-13-7-8-14-35(34)46-55(52,53)38-15-9-6-11-31(38)26-44/h4-19,29,36-37,46H,20-25,27H2,1-3H3,(H,45,49)/t36-,37+/m1/s1
• InChIKey: ULGUEMAGONBKKS-AARKOHAPSA-N
• XLogP: 6.81
• TPSA: 148.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.36
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 69151038) is tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2NS(=O)(=O)c2ccccc2C#N)CC1.

What is the InChIKey of tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is ULGUEMAGONBKKS-AARKOHAPSA-N. The full InChI is InChI=1S/C42H44ClN5O6S/c1-42(2,3)54-41(51)48-27-32-12-5-4-10-30(32)25-37(48)39(49)45-36(24-28-16-18-33(43)19-17-28)40(50)47-22-20-29(21-23-47)34-13-7-8-14-35(34)46-55(52,53)38-15-9-6-11-31(38)26-44/h4-19,29,36-37,46H,20-25,27H2,1-3H3,(H,45,49)/t36-,37+/m1/s1.

What are the key properties of tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 782.36 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 69151038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).