3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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

C72H87N13O12S — CID 138622275

About 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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 138622275) has the molecular formula C72H87N13O12S and a molecular weight of 1358.63 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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: 138622275
• Molecular Formula: C72H87N13O12S
• Molecular Weight: 1358.63 g/mol
• Exact Mass: 1357.63
• IUPAC Name: 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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(C)C(=O)OCc1ccc(N(C(N)=O)C(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)(C3)C2
• InChI: InChI=1S/C72H87N13O12S/c1-44(2)60(79-57(86)19-8-7-11-30-83-58(87)26-27-59(83)88)63(90)76-54(17-13-29-73)64(91)85(66(74)94)48-22-20-46(21-23-48)36-96-68(95)81(6)32-33-97-72-40-69(4)37-70(5,41-72)39-71(38-69,42-72)43-84-45(3)51(34-75-84)49-24-25-56(78-61(49)65(92)93)82-31-28-47-14-12-15-50(52(47)35-82)62(89)80-67-77-53-16-9-10-18-55(53)98-67/h9-10,12,14-16,18,20-27,34,44,54,60H,7-8,11,13,17,19,28-33,35-43,73H2,1-6H3,(H2,74,94)(H,76,90)(H,79,86)(H,92,93)(H,77,80,89)/t54-,60-,69?,70?,71?,72?/m0/s1
• InChIKey: JTRKTQSQFNHLSQ-VBRLSTKLSA-N
• XLogP: 9.04
• TPSA: 337.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1358.63
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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 138622275) is 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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(C)C(=O)OCc1ccc(N(C(N)=O)C(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)(C3)C2.

What is the InChIKey of 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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 JTRKTQSQFNHLSQ-VBRLSTKLSA-N. The full InChI is InChI=1S/C72H87N13O12S/c1-44(2)60(79-57(86)19-8-7-11-30-83-58(87)26-27-59(83)88)63(90)76-54(17-13-29-73)64(91)85(66(74)94)48-22-20-46(21-23-48)36-96-68(95)81(6)32-33-97-72-40-69(4)37-70(5,41-72)39-71(38-69,42-72)43-84-45(3)51(34-75-84)49-24-25-56(78-61(49)65(92)93)82-31-28-47-14-12-15-50(52(47)35-82)62(89)80-67-77-53-16-9-10-18-55(53)98-67/h9-10,12,14-16,18,20-27,34,44,54,60H,7-8,11,13,17,19,28-33,35-43,73H2,1-6H3,(H2,74,94)(H,76,90)(H,79,86)(H,92,93)(H,77,80,89)/t54-,60-,69?,70?,71?,72?/m0/s1.

What are the key properties of 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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 1358.63 g/mol, XLogP of 9.04, 28 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]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 138622275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).