2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid

C45H49N5O6S — CID 170321309

About 2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid

2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid (PubChem CID 170321309) has the molecular formula C45H49N5O6S and a molecular weight of 787.98 g/mol. Its IUPAC name is 2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid
• PubChem CID: 170321309
• Molecular Formula: C45H49N5O6S
• Molecular Weight: 787.98 g/mol
• Exact Mass: 787.34
• IUPAC Name: 2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid
• SMILES: Cc1c(OCC[C@@H]2CC23CCN(CC(=O)O)CC3)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C45H49N5O6S/c1-28-31(10-8-13-36(28)55-24-18-30-25-45(30)19-22-49(23-20-45)27-39(51)52)32-15-16-38(47-40(32)42(54)56-44(2,3)4)50-21-17-29-9-7-11-33(34(29)26-50)41(53)48-43-46-35-12-5-6-14-37(35)57-43/h5-16,30H,17-27H2,1-4H3,(H,51,52)(H,46,48,53)/t30-/m1/s1
• InChIKey: BHQOSUUMYVLXQJ-SSEXGKCCSA-N
• XLogP: 8.39
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.98
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid?

The IUPAC name of 2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid (CID 170321309) is 2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid.

What is the SMILES notation for 2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid?

The canonical SMILES for 2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid is Cc1c(OCC[C@@H]2CC23CCN(CC(=O)O)CC3)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

What is the InChIKey of 2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid?

The InChIKey is BHQOSUUMYVLXQJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C45H49N5O6S/c1-28-31(10-8-13-36(28)55-24-18-30-25-45(30)19-22-49(23-20-45)27-39(51)52)32-15-16-38(47-40(32)42(54)56-44(2,3)4)50-21-17-29-9-7-11-33(34(29)26-50)41(53)48-43-46-35-12-5-6-14-37(35)57-43/h5-16,30H,17-27H2,1-4H3,(H,51,52)(H,46,48,53)/t30-/m1/s1.

What are the key properties of 2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid?

2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid has a molecular weight of 787.98 g/mol, XLogP of 8.39, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[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]-6-azaspiro[2.5]octan-6-yl]acetic acid is sourced from PubChem (CID 170321309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).