2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid

C42H46N6O6S — CID 176887059

About 2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid

2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid (PubChem CID 176887059) has the molecular formula C42H46N6O6S and a molecular weight of 762.93 g/mol. Its IUPAC name is 2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid
• PubChem CID: 176887059
• Molecular Formula: C42H46N6O6S
• Molecular Weight: 762.93 g/mol
• Exact Mass: 762.32
• IUPAC Name: 2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid
• SMILES: Cc1c(OCC[C@H]2CN(CC(=O)O)CCN2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H46N6O6S/c1-26-29(10-8-13-34(26)53-22-18-28-23-47(21-19-43-28)25-37(49)50)30-15-16-36(45-38(30)40(52)54-42(2,3)4)48-20-17-27-9-7-11-31(32(27)24-48)39(51)46-41-44-33-12-5-6-14-35(33)55-41/h5-16,28,43H,17-25H2,1-4H3,(H,49,50)(H,44,46,51)/t28-/m0/s1
• InChIKey: JCFFHGRBUFZGOL-NDEPHWFRSA-N
• XLogP: 6.56
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.93
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid (CID 176887059) is 2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid is Cc1c(OCC[C@H]2CN(CC(=O)O)CCN2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

What is the InChIKey of 2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid?

The InChIKey is JCFFHGRBUFZGOL-NDEPHWFRSA-N. The full InChI is InChI=1S/C42H46N6O6S/c1-26-29(10-8-13-34(26)53-22-18-28-23-47(21-19-43-28)25-37(49)50)30-15-16-36(45-38(30)40(52)54-42(2,3)4)48-20-17-27-9-7-11-31(32(27)24-48)39(51)46-41-44-33-12-5-6-14-35(33)55-41/h5-16,28,43H,17-25H2,1-4H3,(H,49,50)(H,44,46,51)/t28-/m0/s1.

What are the key properties of 2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid?

2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid has a molecular weight of 762.93 g/mol, XLogP of 6.56, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 176887059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).