2-[(3S)-3-[4-[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]butyl]piperidin-1-yl]acetic acid

C45H51N5O6S — CID 170312754

About 2-[(3S)-3-[4-[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]butyl]piperidin-1-yl]acetic acid

2-[(3S)-3-[4-[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]butyl]piperidin-1-yl]acetic acid (PubChem CID 170312754) has the molecular formula C45H51N5O6S and a molecular weight of 790.00 g/mol. Its IUPAC name is 2-[(3S)-3-[4-[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]butyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[4-[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]butyl]piperidin-1-yl]acetic acid
• PubChem CID: 170312754
• Molecular Formula: C45H51N5O6S
• Molecular Weight: 790.00 g/mol
• Exact Mass: 789.36
• IUPAC Name: 2-[(3S)-3-[4-[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]butyl]piperidin-1-yl]acetic acid
• SMILES: Cc1c(OCCCC[C@H]2CCCN(CC(=O)O)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C45H51N5O6S/c1-29-32(15-10-18-37(29)55-25-8-7-12-30-13-11-23-49(26-30)28-40(51)52)33-20-21-39(47-41(33)43(54)56-45(2,3)4)50-24-22-31-14-9-16-34(35(31)27-50)42(53)48-44-46-36-17-5-6-19-38(36)57-44/h5-6,9-10,14-21,30H,7-8,11-13,22-28H2,1-4H3,(H,51,52)(H,46,48,53)/t30-/m0/s1
• InChIKey: ZBSYREBTTOIHFU-PMERELPUSA-N
• XLogP: 8.78
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.00
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-[4-[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]butyl]piperidin-1-yl]acetic acid (CID 170312754) is 2-[(3S)-3-[4-[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]butyl]piperidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[(3S)-3-[4-[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]butyl]piperidin-1-yl]acetic acid is Cc1c(OCCCC[C@H]2CCCN(CC(=O)O)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

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

The InChIKey is ZBSYREBTTOIHFU-PMERELPUSA-N. The full InChI is InChI=1S/C45H51N5O6S/c1-29-32(15-10-18-37(29)55-25-8-7-12-30-13-11-23-49(26-30)28-40(51)52)33-20-21-39(47-41(33)43(54)56-45(2,3)4)50-24-22-31-14-9-16-34(35(31)27-50)42(53)48-44-46-36-17-5-6-19-38(36)57-44/h5-6,9-10,14-21,30H,7-8,11-13,22-28H2,1-4H3,(H,51,52)(H,46,48,53)/t30-/m0/s1.

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

2-[(3S)-3-[4-[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]butyl]piperidin-1-yl]acetic acid has a molecular weight of 790.00 g/mol, XLogP of 8.78, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[4-[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]butyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 170312754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).