3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

C73H93N14O15PS — CID 175835821

About 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-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]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 175835821) has the molecular formula C73H93N14O15PS and a molecular weight of 1469.67 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]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-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]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 175835821
• Molecular Formula: C73H93N14O15PS
• Molecular Weight: 1469.67 g/mol
• Exact Mass: 1468.64
• IUPAC Name: 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• SMILES: CC1=C(c2ccc(N3CCc4cccc(C(=O)Nc5nc6ncccc6s5)c4C3)nc2C(=O)O)CN(C(N)=O)N1CC12CC3(C)CC(C)(C1)CC(OCCN(CCCP(=O)(O)O)C(=O)OCc1ccc(NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)(C3)C2
• InChI: InChI=1S/C73H93N14O15PS/c1-45(2)60(80-57(88)17-7-6-8-30-85-58(89)24-25-59(85)90)65(93)78-54(15-10-27-74)64(92)77-49-20-18-47(19-21-49)37-101-69(97)83(29-12-34-103(98,99)100)32-33-102-73-41-70(4)38-71(5,42-73)40-72(39-70,43-73)44-87-46(3)52(36-86(87)67(75)96)50-22-23-56(79-61(50)66(94)95)84-31-26-48-13-9-14-51(53(48)35-84)63(91)82-68-81-62-55(104-68)16-11-28-76-62/h9,11,13-14,16,18-25,28,45,54,60H,6-8,10,12,15,17,26-27,29-44,74H2,1-5H3,(H2,75,96)(H,77,92)(H,78,93)(H,80,88)(H,94,95)(H2,98,99,100)(H,76,81,82,91)/t54-,60-,70?,71?,72?,73?/m0/s1
• InChIKey: SZHRNRLZYZCRJH-JJYIPZRUSA-N
• XLogP: 8.07
• TPSA: 404.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1469.67
LogP ≤ 5	8.07
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 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-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]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 175835821) is 3-[1-[[3-[2-[[4-[[(2S)-5-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-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]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-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]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is CC1=C(c2ccc(N3CCc4cccc(C(=O)Nc5nc6ncccc6s5)c4C3)nc2C(=O)O)CN(C(N)=O)N1CC12CC3(C)CC(C)(C1)CC(OCCN(CCCP(=O)(O)O)C(=O)OCc1ccc(NC(=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]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The InChIKey is SZHRNRLZYZCRJH-JJYIPZRUSA-N. The full InChI is InChI=1S/C73H93N14O15PS/c1-45(2)60(80-57(88)17-7-6-8-30-85-58(89)24-25-59(85)90)65(93)78-54(15-10-27-74)64(92)77-49-20-18-47(19-21-49)37-101-69(97)83(29-12-34-103(98,99)100)32-33-102-73-41-70(4)38-71(5,42-73)40-72(39-70,43-73)44-87-46(3)52(36-86(87)67(75)96)50-22-23-56(79-61(50)66(94)95)84-31-26-48-13-9-14-51(53(48)35-84)63(91)82-68-81-62-55(104-68)16-11-28-76-62/h9,11,13-14,16,18-25,28,45,54,60H,6-8,10,12,15,17,26-27,29-44,74H2,1-5H3,(H2,75,96)(H,77,92)(H,78,93)(H,80,88)(H,94,95)(H2,98,99,100)(H,76,81,82,91)/t54-,60-,70?,71?,72?,73?/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]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-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]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 1469.67 g/mol, XLogP of 8.07, 32 rotatable bonds, 9 hydrogen bond donors, and 19 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]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-2-carbamoyl-5-methyl-3H-pyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175835821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).