3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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

C67H83N13O15S2 — CID 122700331

About 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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 122700331) has the molecular formula C67H83N13O15S2 and a molecular weight of 1374.61 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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: 122700331
• Molecular Formula: C67H83N13O15S2
• Molecular Weight: 1374.61 g/mol
• Exact Mass: 1373.56
• IUPAC Name: 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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(CCC(=O)O)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CS(=O)(=O)O)C(C)C)cc1)(C3)C2
• InChI: InChI=1S/C67H83N13O15S2/c1-39(2)54(76-57(84)48(68)31-97(91,92)93)59(86)73-50(13-9-23-70-61(69)89)58(85)72-43-17-15-41(16-18-43)30-94-63(90)78(25-22-53(81)82)26-27-95-67-35-64(4)32-65(5,36-67)34-66(33-64,37-67)38-80-40(3)46(28-71-80)44-19-20-52(75-55(44)60(87)88)79-24-21-42-10-8-11-45(47(42)29-79)56(83)77-62-74-49-12-6-7-14-51(49)96-62/h6-8,10-12,14-20,28,39,48,50,54H,9,13,21-27,29-38,68H2,1-5H3,(H,72,85)(H,73,86)(H,76,84)(H,81,82)(H,87,88)(H3,69,70,89)(H,74,77,83)(H,91,92,93)/t48-,50-,54-,64?,65?,66?,67?/m0/s1
• InChIKey: DUBOMUVYWSPJTH-RLOYFGILSA-N
• XLogP: 6.85
• TPSA: 412.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1374.61
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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 122700331) is 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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(CCC(=O)O)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CS(=O)(=O)O)C(C)C)cc1)(C3)C2.

What is the InChIKey of 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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 DUBOMUVYWSPJTH-RLOYFGILSA-N. The full InChI is InChI=1S/C67H83N13O15S2/c1-39(2)54(76-57(84)48(68)31-97(91,92)93)59(86)73-50(13-9-23-70-61(69)89)58(85)72-43-17-15-41(16-18-43)30-94-63(90)78(25-22-53(81)82)26-27-95-67-35-64(4)32-65(5,36-67)34-66(33-64,37-67)38-80-40(3)46(28-71-80)44-19-20-52(75-55(44)60(87)88)79-24-21-42-10-8-11-45(47(42)29-79)56(83)77-62-74-49-12-6-7-14-51(49)96-62/h6-8,10-12,14-20,28,39,48,50,54H,9,13,21-27,29-38,68H2,1-5H3,(H,72,85)(H,73,86)(H,76,84)(H,81,82)(H,87,88)(H3,69,70,89)(H,74,77,83)(H,91,92,93)/t48-,50-,54-,64?,65?,66?,67?/m0/s1.

What are the key properties of 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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 1374.61 g/mol, XLogP of 6.85, 29 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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 122700331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).