N-(1,3-benzothiazol-2-yl)-2-[5-(1-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C67H77N11O6S2 — CID 170323691

About N-(1,3-benzothiazol-2-yl)-2-[5-(1-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[5-(1-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 170323691) has the molecular formula C67H77N11O6S2 and a molecular weight of 1196.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-(1-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[5-(1-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 170323691
• Molecular Formula: C67H77N11O6S2
• Molecular Weight: 1196.56 g/mol
• Exact Mass: 1195.55
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[5-(1-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2-c2cnn(Cc3ccccc3)c2C)C(C)(C)C)cc1
• InChI: InChI=1S/C67H77N11O6S2/c1-42(46-27-29-48(30-28-46)60-43(2)69-41-85-60)71-63(82)55-36-49(79)39-77(55)65(84)61(67(4,5)6)74-58(80)26-15-10-8-7-9-11-18-34-68-64(83)59-50(52-37-70-78(44(52)3)38-45-20-13-12-14-21-45)31-32-57(73-59)76-35-33-47-22-19-23-51(53(47)40-76)62(81)75-66-72-54-24-16-17-25-56(54)86-66/h12-14,16-17,19-25,27-32,37,41-42,49,55,61,79H,7-11,15,18,26,33-36,38-40H2,1-6H3,(H,68,83)(H,71,82)(H,74,80)(H,72,75,81)/t42-,49+,55-,61+/m0/s1
• InChIKey: MPISPHNGEOQULG-JLOLCRTLSA-N
• XLogP: 11.38
• TPSA: 216.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.56
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-(1-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 170323691) is N-(1,3-benzothiazol-2-yl)-2-[5-(1-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-(1-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-(1-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2-c2cnn(Cc3ccccc3)c2C)C(C)(C)C)cc1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-(1-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is MPISPHNGEOQULG-JLOLCRTLSA-N. The full InChI is InChI=1S/C67H77N11O6S2/c1-42(46-27-29-48(30-28-46)60-43(2)69-41-85-60)71-63(82)55-36-49(79)39-77(55)65(84)61(67(4,5)6)74-58(80)26-15-10-8-7-9-11-18-34-68-64(83)59-50(52-37-70-78(44(52)3)38-45-20-13-12-14-21-45)31-32-57(73-59)76-35-33-47-22-19-23-51(53(47)40-76)62(81)75-66-72-54-24-16-17-25-56(54)86-66/h12-14,16-17,19-25,27-32,37,41-42,49,55,61,79H,7-11,15,18,26,33-36,38-40H2,1-6H3,(H,68,83)(H,71,82)(H,74,80)(H,72,75,81)/t42-,49+,55-,61+/m0/s1.

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-(1-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

N-(1,3-benzothiazol-2-yl)-2-[5-(1-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1196.56 g/mol, XLogP of 11.38, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[5-(1-benzyl-5-methylpyrazol-4-yl)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 170323691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).