6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C75H96N13O15PS — CID 138640892

About 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 138640892) has the molecular formula C75H96N13O15PS and a molecular weight of 1482.71 g/mol. Its IUPAC name is 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 138640892
• Molecular Formula: C75H96N13O15PS
• Molecular Weight: 1482.71 g/mol
• Exact Mass: 1481.66
• IUPAC Name: 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4c(OCCCP(=O)(O)O)ccc(CNc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)(C3)C2
• InChI: InChI=1S/C75H96N13O15PS/c1-47(2)64(84-61(89)17-8-7-11-30-87-62(90)26-27-63(87)91)67(93)81-57(15-12-29-77-69(76)96)66(92)80-51-21-18-49(19-22-51)39-102-71(97)85(6)32-34-103-75-43-72(4)40-73(5,44-75)42-74(41-72,45-75)46-88-48(3)54(37-79-88)53-23-25-60(83-65(53)68(94)95)86-31-28-52-55(38-86)50(20-24-58(52)101-33-13-35-104(98,99)100)36-78-70-82-56-14-9-10-16-59(56)105-70/h9-10,14,16,18-27,37,47,57,64H,7-8,11-13,15,17,28-36,38-46H2,1-6H3,(H,78,82)(H,80,92)(H,81,93)(H,84,89)(H,94,95)(H3,76,77,96)(H2,98,99,100)/t57-,64-,72?,73?,74?,75?/m0/s1
• InChIKey: LZGJUHFMYBWVTM-SERUGHFTSA-N
• XLogP: 9.59
• TPSA: 381.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1482.71
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 138640892) is 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4c(OCCCP(=O)(O)O)ccc(CNc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)(C3)C2.

What is the InChIKey of 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is LZGJUHFMYBWVTM-SERUGHFTSA-N. The full InChI is InChI=1S/C75H96N13O15PS/c1-47(2)64(84-61(89)17-8-7-11-30-87-62(90)26-27-63(87)91)67(93)81-57(15-12-29-77-69(76)96)66(92)80-51-21-18-49(19-22-51)39-102-71(97)85(6)32-34-103-75-43-72(4)40-73(5,44-75)42-74(41-72,45-75)46-88-48(3)54(37-79-88)53-23-25-60(83-65(53)68(94)95)86-31-28-52-55(38-86)50(20-24-58(52)101-33-13-35-104(98,99)100)36-78-70-82-56-14-9-10-16-59(56)105-70/h9-10,14,16,18-27,37,47,57,64H,7-8,11-13,15,17,28-36,38-46H2,1-6H3,(H,78,82)(H,80,92)(H,81,93)(H,84,89)(H,94,95)(H3,76,77,96)(H2,98,99,100)/t57-,64-,72?,73?,74?,75?/m0/s1.

What are the key properties of 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1482.71 g/mol, XLogP of 9.59, 35 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 138640892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).