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

C58H69N11O11S2 — CID 175722888

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

3-[1-[[3-[2-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 175722888) has the molecular formula C58H69N11O11S2 and a molecular weight of 1160.39 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-[2-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 175722888
• Molecular Formula: C58H69N11O11S2
• Molecular Weight: 1160.39 g/mol
• Exact Mass: 1159.46
• IUPAC Name: 3-[1-[[3-[2-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(CCS(=O)(=O)O)C(=O)OCc1ccc(NC(=O)[C@@H](N)CCCNC(N)=O)cc1)(C3)C2
• InChI: InChI=1S/C58H69N11O11S2/c1-36-42(40-17-18-47(65-48(40)51(72)73)68-21-19-38-8-6-9-41(43(38)27-68)49(70)66-53-64-45-11-4-5-12-46(45)81-53)26-62-69(36)35-57-30-55(2)29-56(3,31-57)33-58(32-55,34-57)80-24-22-67(23-25-82(76,77)78)54(75)79-28-37-13-15-39(16-14-37)63-50(71)44(59)10-7-20-61-52(60)74/h4-6,8-9,11-18,26,44H,7,10,19-25,27-35,59H2,1-3H3,(H,63,71)(H,72,73)(H3,60,61,74)(H,64,66,70)(H,76,77,78)/t44-,55?,56?,57?,58?/m0/s1
• InChIKey: BFVXATVJCKCTCE-UKTSTQIBSA-N
• XLogP: 7.75
• TPSA: 316.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1160.39
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[1-[[3-[2-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 175722888) is 3-[1-[[3-[2-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 3-[1-[[3-[2-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(CCS(=O)(=O)O)C(=O)OCc1ccc(NC(=O)[C@@H](N)CCCNC(N)=O)cc1)(C3)C2.

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

The InChIKey is BFVXATVJCKCTCE-UKTSTQIBSA-N. The full InChI is InChI=1S/C58H69N11O11S2/c1-36-42(40-17-18-47(65-48(40)51(72)73)68-21-19-38-8-6-9-41(43(38)27-68)49(70)66-53-64-45-11-4-5-12-46(45)81-53)26-62-69(36)35-57-30-55(2)29-56(3,31-57)33-58(32-55,34-57)80-24-22-67(23-25-82(76,77)78)54(75)79-28-37-13-15-39(16-14-37)63-50(71)44(59)10-7-20-61-52(60)74/h4-6,8-9,11-18,26,44H,7,10,19-25,27-35,59H2,1-3H3,(H,63,71)(H,72,73)(H3,60,61,74)(H,64,66,70)(H,76,77,78)/t44-,55?,56?,57?,58?/m0/s1.

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

3-[1-[[3-[2-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 1160.39 g/mol, XLogP of 7.75, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175722888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).