N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C67H79FN10O7S2 — CID 176788379

About N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 176788379) has the molecular formula C67H79FN10O7S2 and a molecular weight of 1219.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 176788379
• Molecular Formula: C67H79FN10O7S2
• Molecular Weight: 1219.56 g/mol
• Exact Mass: 1218.56
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CC2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCCCNC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2-c2cnn(CC3CCCCC3)c2C)c1
• InChI: InChI=1S/C67H79FN10O7S2/c1-40-59(86-39-71-40)44-22-23-45(35-70-61(81)50-34-46(79)33-49(50)58(80)60(66(3,4)5)75-64(84)67(68)27-28-67)54(32-44)85-31-14-7-6-13-29-69-63(83)57-47(51-36-72-78(41(51)2)37-42-16-9-8-10-17-42)24-25-56(74-57)77-30-26-43-18-15-19-48(52(43)38-77)62(82)76-65-73-53-20-11-12-21-55(53)87-65/h11-12,15,18-25,32,36,39,42,46,49-50,60,79H,6-10,13-14,16-17,26-31,33-35,37-38H2,1-5H3,(H,69,83)(H,70,81)(H,75,84)(H,73,76,82)/t46-,49?,50+,60+/m0/s1
• InChIKey: OPPBQPOGENFPRB-BRRRMCKUSA-N
• XLogP: 11.67
• TPSA: 222.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.56
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 176788379) is N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CC2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCCCNC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2-c2cnn(CC3CCCCC3)c2C)c1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is OPPBQPOGENFPRB-BRRRMCKUSA-N. The full InChI is InChI=1S/C67H79FN10O7S2/c1-40-59(86-39-71-40)44-22-23-45(35-70-61(81)50-34-46(79)33-49(50)58(80)60(66(3,4)5)75-64(84)67(68)27-28-67)54(32-44)85-31-14-7-6-13-29-69-63(83)57-47(51-36-72-78(41(51)2)37-42-16-9-8-10-17-42)24-25-56(74-57)77-30-26-43-18-15-19-48(52(43)38-77)62(82)76-65-73-53-20-11-12-21-55(53)87-65/h11-12,15,18-25,32,36,39,42,46,49-50,60,79H,6-10,13-14,16-17,26-31,33-35,37-38H2,1-5H3,(H,69,83)(H,70,81)(H,75,84)(H,73,76,82)/t46-,49?,50+,60+/m0/s1.

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1219.56 g/mol, XLogP of 11.67, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[6-[2-[[[(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxycyclopentanecarbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]hexylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 176788379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).