3-[1-[3-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

C74H95N14O15PS — CID 146255639

About 3-[1-[3-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-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-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-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 146255639) has the molecular formula C74H95N14O15PS and a molecular weight of 1483.70 g/mol. Its IUPAC name is 3-[1-[3-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-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-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-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: 146255639
• Molecular Formula: C74H95N14O15PS
• Molecular Weight: 1483.70 g/mol
• Exact Mass: 1482.66
• IUPAC Name: 3-[1-[3-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-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: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ncccc6s5)c4C3)nc2C(=O)O)cnn1CCCC1(OCCN(CCCP(=O)(O)O)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)CC2(C)CCCC(C)(C2)C1
• InChI: InChI=1S/C74H95N14O15PS/c1-47(2)62(82-59(89)19-7-6-8-35-87-60(90)26-27-61(87)91)67(94)80-56(17-10-33-77-69(75)97)66(93)79-51-22-20-49(21-23-51)43-102-71(98)85(34-14-40-104(99,100)101)38-39-103-74(45-72(4)29-12-30-73(5,44-72)46-74)31-13-36-88-48(3)54(41-78-88)52-24-25-58(81-63(52)68(95)96)86-37-28-50-15-9-16-53(55(50)42-86)65(92)84-70-83-64-57(105-70)18-11-32-76-64/h9,11,15-16,18,20-27,32,41,47,56,62H,6-8,10,12-14,17,19,28-31,33-40,42-46H2,1-5H3,(H,79,93)(H,80,94)(H,82,89)(H,95,96)(H3,75,77,97)(H2,99,100,101)(H,76,83,84,92)/t56-,62-,72?,73?,74?/m0/s1
• InChIKey: HAGQGAMBXRXODN-YAGUEXONSA-N
• XLogP: 9.39
• TPSA: 402.23 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	1483.70
LogP ≤ 5	9.39
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-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-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-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-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 146255639) is 3-[1-[3-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-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-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-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-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-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 Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ncccc6s5)c4C3)nc2C(=O)O)cnn1CCCC1(OCCN(CCCP(=O)(O)O)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)CC2(C)CCCC(C)(C2)C1.

What is the InChIKey of 3-[1-[3-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-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 HAGQGAMBXRXODN-YAGUEXONSA-N. The full InChI is InChI=1S/C74H95N14O15PS/c1-47(2)62(82-59(89)19-7-6-8-35-87-60(90)26-27-61(87)91)67(94)80-56(17-10-33-77-69(75)97)66(93)79-51-22-20-49(21-23-51)43-102-71(98)85(34-14-40-104(99,100)101)38-39-103-74(45-72(4)29-12-30-73(5,44-72)46-74)31-13-36-88-48(3)54(41-78-88)52-24-25-58(81-63(52)68(95)96)86-37-28-50-15-9-16-53(55(50)42-86)65(92)84-70-83-64-57(105-70)18-11-32-76-64/h9,11,15-16,18,20-27,32,41,47,56,62H,6-8,10,12-14,17,19,28-31,33-40,42-46H2,1-5H3,(H,79,93)(H,80,94)(H,82,89)(H,95,96)(H3,75,77,97)(H2,99,100,101)(H,76,83,84,92)/t56-,62-,72?,73?,74?/m0/s1.

What are the key properties of 3-[1-[3-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-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-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-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 1483.70 g/mol, XLogP of 9.39, 35 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(3-phosphonopropyl)amino]ethoxy]-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-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 146255639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).