6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C103H146N14O26S — CID 146255655

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(=O)N[C@H](C)C(=O)NCCOC12CC(Cn3ncc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)C3CCC(C)(C1)CC3(C)C2
InChIInChI=1S/C103H146N14O26S/c1-70(2)91(113-87(118)22-10-9-15-36-116-89(120)29-30-90(116)121)97(126)108-72(4)94(123)109-77-25-23-74(24-26-77)65-142-100(129)111-84(20-13-14-34-104-88(119)66-141-60-59-140-58-57-139-56-55-138-54-53-137-52-51-136-50-49-135-48-47-134-46-45-133-44-43-132-42-41-131-40-39-130-8)96(125)107-71(3)93(122)105-35-38-143-103-61-76(82-31-33-101(6,68-103)67-102(82,7)69-103)63-117-73(5)80(62-106-117)78-27-28-86(112-92(78)98(127)128)115-37-32-75-17-16-18-79(81(75)64-115)95(124)114-99-110-83-19-11-12-21-85(83)144-99/h11-12,16-19,21,23-30,62,70-72,76,82,84,91H,9-10,13-15,20,22,31-61,63-69H2,1-8H3,(H,104,119)(H,105,122)(H,107,125)(H,108,126)(H,109,123)(H,111,129)(H,113,118)(H,127,128)(H,110,114,124)/t71-,72+,76?,82?,84-,91+,101?,102?,103?/m1/s1
InChIKeyCZCYOMOJXKAWPH-PHNSQZJISA-N
MW2028.44 g/mol
LogP8.86
Rot. Bonds69

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 146255655) has the molecular formula C103H146N14O26S and a molecular weight of 2028.44 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID146255655
Molecular FormulaC103H146N14O26S
Molecular Weight2028.44 g/mol
Exact Mass2027.03
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(=O)N[C@H](C)C(=O)NCCOC12CC(Cn3ncc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)C3CCC(C)(C1)CC3(C)C2
InChIInChI=1S/C103H146N14O26S/c1-70(2)91(113-87(118)22-10-9-15-36-116-89(120)29-30-90(116)121)97(126)108-72(4)94(123)109-77-25-23-74(24-26-77)65-142-100(129)111-84(20-13-14-34-104-88(119)66-141-60-59-140-58-57-139-56-55-138-54-53-137-52-51-136-50-49-135-48-47-134-46-45-133-44-43-132-42-41-131-40-39-130-8)96(125)107-71(3)93(122)105-35-38-143-103-61-76(82-31-33-101(6,68-103)67-102(82,7)69-103)63-117-73(5)80(62-106-117)78-27-28-86(112-92(78)98(127)128)115-37-32-75-17-16-18-79(81(75)64-115)95(124)114-99-110-83-19-11-12-21-85(83)144-99/h11-12,16-19,21,23-30,62,70-72,76,82,84,91H,9-10,13-15,20,22,31-61,63-69H2,1-8H3,(H,104,119)(H,105,122)(H,107,125)(H,108,126)(H,109,123)(H,111,129)(H,113,118)(H,127,128)(H,110,114,124)/t71-,72+,76?,82?,84-,91+,101?,102?,103?/m1/s1
InChIKeyCZCYOMOJXKAWPH-PHNSQZJISA-N
XLogP8.86
TPSA483.54 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds69
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002028.44
LogP ≤ 58.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 146255655) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(=O)N[C@H](C)C(=O)NCCOC12CC(Cn3ncc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)C3CCC(C)(C1)CC3(C)C2.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is CZCYOMOJXKAWPH-PHNSQZJISA-N. The full InChI is InChI=1S/C103H146N14O26S/c1-70(2)91(113-87(118)22-10-9-15-36-116-89(120)29-30-90(116)121)97(126)108-72(4)94(123)109-77-25-23-74(24-26-77)65-142-100(129)111-84(20-13-14-34-104-88(119)66-141-60-59-140-58-57-139-56-55-138-54-53-137-52-51-136-50-49-135-48-47-134-46-45-133-44-43-132-42-41-131-40-39-130-8)96(125)107-71(3)93(122)105-35-38-143-103-61-76(82-31-33-101(6,68-103)67-102(82,7)69-103)63-117-73(5)80(62-106-117)78-27-28-86(112-92(78)98(127)128)115-37-32-75-17-16-18-79(81(75)64-115)95(124)114-99-110-83-19-11-12-21-85(83)144-99/h11-12,16-19,21,23-30,62,70-72,76,82,84,91H,9-10,13-15,20,22,31-61,63-69H2,1-8H3,(H,104,119)(H,105,122)(H,107,125)(H,108,126)(H,109,123)(H,111,129)(H,113,118)(H,127,128)(H,110,114,124)/t71-,72+,76?,82?,84-,91+,101?,102?,103?/m1/s1.
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 2028.44 g/mol, XLogP of 8.86, 69 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[(2R)-2-[[(2R)-2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]ethoxy]-7,9-dimethyl-3-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 146255655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).