N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C68H72N12O8S3 — CID 176788130

About N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 176788130) has the molecular formula C68H72N12O8S3 and a molecular weight of 1281.60 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 176788130
• Molecular Formula: C68H72N12O8S3
• Molecular Weight: 1281.60 g/mol
• Exact Mass: 1280.48
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-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)C2CCN(c3ccc(S(=O)(=O)NC(=O)c4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)ccc4-c4cccc5c4cnn5C(C)C)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C68H72N12O8S3/c1-39(2)80-55-16-11-13-49(52(55)35-70-80)50-26-27-58(78-33-28-43-12-10-14-51(53(43)37-78)63(83)75-67-72-54-15-8-9-17-57(54)90-67)73-59(50)65(85)76-91(87,88)48-24-22-46(23-25-48)77-31-29-45(30-32-77)62(82)74-61(68(5,6)7)66(86)79-36-47(81)34-56(79)64(84)71-40(3)42-18-20-44(21-19-42)60-41(4)69-38-89-60/h8-27,35,38-40,45,47,56,61,81H,28-34,36-37H2,1-7H3,(H,71,84)(H,74,82)(H,76,85)(H,72,75,83)/t40-,47+,56-,61+/m0/s1
• InChIKey: SOPSFGGYKRMFTA-RJHFNUAJSA-N
• XLogP: 10.24
• TPSA: 254.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.60
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 176788130) is N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-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)C2CCN(c3ccc(S(=O)(=O)NC(=O)c4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)ccc4-c4cccc5c4cnn5C(C)C)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is SOPSFGGYKRMFTA-RJHFNUAJSA-N. The full InChI is InChI=1S/C68H72N12O8S3/c1-39(2)80-55-16-11-13-49(52(55)35-70-80)50-26-27-58(78-33-28-43-12-10-14-51(53(43)37-78)63(83)75-67-72-54-15-8-9-17-57(54)90-67)73-59(50)65(85)76-91(87,88)48-24-22-46(23-25-48)77-31-29-45(30-32-77)62(82)74-61(68(5,6)7)66(86)79-36-47(81)34-56(79)64(84)71-40(3)42-18-20-44(21-19-42)60-41(4)69-38-89-60/h8-27,35,38-40,45,47,56,61,81H,28-34,36-37H2,1-7H3,(H,71,84)(H,74,82)(H,76,85)(H,72,75,83)/t40-,47+,56-,61+/m0/s1.

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1281.60 g/mol, XLogP of 10.24, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-(1-propan-2-ylindazol-4-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 176788130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).