2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid

C67H79N7O13S — CID 175060083

About 2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid

2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid (PubChem CID 175060083) has the molecular formula C67H79N7O13S and a molecular weight of 1222.47 g/mol. Its IUPAC name is 2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid
• PubChem CID: 175060083
• Molecular Formula: C67H79N7O13S
• Molecular Weight: 1222.47 g/mol
• Exact Mass: 1221.55
• IUPAC Name: 2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid
• SMILES: COC(=O)[C@@H]1OC(Cc2ccc(CNCCOC34CC5(C)CC(C)(CC(Cn6ncc(-c7ccc(N8CCc9cccc(C(=O)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=O)OC(C)(C)C)c6C)(C5)C3)C4)cc2)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@H]1CC(=O)O
• InChI: InChI=1S/C67H79N7O13S/c1-39-48(43-19-20-53(71-57(43)60(82)87-63(2,3)4)73-23-21-42-11-10-12-44(49(42)31-73)59(81)72-62-70-50-13-8-9-14-52(50)88-62)30-69-74(39)38-66-33-64(5)32-65(6,34-66)36-67(35-64,37-66)85-24-22-68-29-41-17-15-40(16-18-41)25-51-46(27-55(77)78)45(26-54(75)76)47(28-56(79)80)58(86-51)61(83)84-7/h8-20,30,45-47,51,58,68H,21-29,31-38H2,1-7H3,(H,75,76)(H,77,78)(H,79,80)(H,70,72,81)/t45-,46+,47+,51?,58+,64?,65?,66?,67?/m0/s1
• InChIKey: YNIDMKGZWOGAQZ-AYIZDYIFSA-N
• XLogP: 10.31
• TPSA: 270.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.47
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid (CID 175060083) is 2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid is COC(=O)[C@@H]1OC(Cc2ccc(CNCCOC34CC5(C)CC(C)(CC(Cn6ncc(-c7ccc(N8CCc9cccc(C(=O)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=O)OC(C)(C)C)c6C)(C5)C3)C4)cc2)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@H]1CC(=O)O.

What is the InChIKey of 2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid?

The InChIKey is YNIDMKGZWOGAQZ-AYIZDYIFSA-N. The full InChI is InChI=1S/C67H79N7O13S/c1-39-48(43-19-20-53(71-57(43)60(82)87-63(2,3)4)73-23-21-42-11-10-12-44(49(42)31-73)59(81)72-62-70-50-13-8-9-14-52(50)88-62)30-69-74(39)38-66-33-64(5)32-65(6,34-66)36-67(35-64,37-66)85-24-22-68-29-41-17-15-40(16-18-41)25-51-46(27-55(77)78)45(26-54(75)76)47(28-56(79)80)58(86-51)61(83)84-7/h8-20,30,45-47,51,58,68H,21-29,31-38H2,1-7H3,(H,75,76)(H,77,78)(H,79,80)(H,70,72,81)/t45-,46+,47+,51?,58+,64?,65?,66?,67?/m0/s1.

What are the key properties of 2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid?

2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid has a molecular weight of 1222.47 g/mol, XLogP of 10.31, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S,5R,6R)-2-[[4-[[2-[[3-[[4-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethylamino]methyl]phenyl]methyl]-4,5-bis(carboxymethyl)-6-methoxycarbonyloxan-3-yl]acetic acid is sourced from PubChem (CID 175060083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).