2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid

C45H51N5O6S — CID 170321188

About 2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid

2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid (PubChem CID 170321188) has the molecular formula C45H51N5O6S and a molecular weight of 790.00 g/mol. Its IUPAC name is 2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid
• PubChem CID: 170321188
• Molecular Formula: C45H51N5O6S
• Molecular Weight: 790.00 g/mol
• Exact Mass: 789.36
• IUPAC Name: 2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid
• SMILES: Cc1c(OC[C@H](C)CC2CCN(CC(=O)O)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C45H51N5O6S/c1-28(24-30-18-21-49(22-19-30)26-40(51)52)27-55-37-14-9-11-32(29(37)2)33-16-17-39(47-41(33)43(54)56-45(3,4)5)50-23-20-31-10-8-12-34(35(31)25-50)42(53)48-44-46-36-13-6-7-15-38(36)57-44/h6-17,28,30H,18-27H2,1-5H3,(H,51,52)(H,46,48,53)/t28-/m1/s1
• InChIKey: SLIUTDKIHLVOQO-MUUNZHRXSA-N
• XLogP: 8.64
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.00
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid (CID 170321188) is 2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid is Cc1c(OC[C@H](C)CC2CCN(CC(=O)O)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

What is the InChIKey of 2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid?

The InChIKey is SLIUTDKIHLVOQO-MUUNZHRXSA-N. The full InChI is InChI=1S/C45H51N5O6S/c1-28(24-30-18-21-49(22-19-30)26-40(51)52)27-55-37-14-9-11-32(29(37)2)33-16-17-39(47-41(33)43(54)56-45(3,4)5)50-23-20-31-10-8-12-34(35(31)25-50)42(53)48-44-46-36-13-6-7-15-38(36)57-44/h6-17,28,30H,18-27H2,1-5H3,(H,51,52)(H,46,48,53)/t28-/m1/s1.

What are the key properties of 2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid?

2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid has a molecular weight of 790.00 g/mol, XLogP of 8.64, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R)-3-[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]-2-methylpropyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 170321188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).