Tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C₆₈H₈₈F₃N₉O₈ — CID 155437959

About Tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

Tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 155437959) has the molecular formula C₆₈H₈₈F₃N₉O₈ and a molecular weight of 1216.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 155437959
• Molecular Formula: C₆₈H₈₈F₃N₉O₈
• Molecular Weight: 1216.50 g/mol
• Exact Mass: 1215.67
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: COc1cc2nn(C3CCC(CN4CCC5(CC4)CC(CCCOc4ccc6c(c4)CN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@H](C(=O)N[C@@H]4CCCc7ccccc74)C6)C5)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C68H88F3N9O8/c1-42(77(8)64(85)88-66(5,6)7)60(81)75-59(65(2,3)4)63(84)79-40-47-33-50(27-24-46(47)35-56(79)62(83)73-52-19-12-17-45-16-10-11-18-51(45)52)87-32-14-15-44-37-67(38-44)28-30-78(31-29-67)39-43-22-25-49(26-23-43)80-41-48-34-55(57(86-9)36-54(48)76-80)74-61(82)53-20-13-21-58(72-53)68(69,70)71/h10-11,13,16,18,20-21,24,27,33-34,36,41-44,49,52,56,59H,12,14-15,17,19,22-23,25-26,28-32,35,37-40H2,1-9H3,(H,73,83)(H,74,82)(H,75,81)/t42-,43?,49?,52+,56-,59+/m0/s1
• InChIKey: BNMXXJDEKYJYAW-ZXCKWSKWSA-N
• XLogP: 12.03
• TPSA: 189.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.50
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of Tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 155437959) is tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for Tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for Tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is COc1cc2nn(C3CCC(CN4CCC5(CC4)CC(CCCOc4ccc6c(c4)CN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@H](C(=O)N[C@@H]4CCCc7ccccc74)C6)C5)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of Tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is BNMXXJDEKYJYAW-ZXCKWSKWSA-N. The full InChI is InChI=1S/C68H88F3N9O8/c1-42(77(8)64(85)88-66(5,6)7)60(81)75-59(65(2,3)4)63(84)79-40-47-33-50(27-24-46(47)35-56(79)62(83)73-52-19-12-17-45-16-10-11-18-51(45)52)87-32-14-15-44-37-67(38-44)28-30-78(31-29-67)39-43-22-25-49(26-23-43)80-41-48-34-55(57(86-9)36-54(48)76-80)74-61(82)53-20-13-21-58(72-53)68(69,70)71/h10-11,13,16,18,20-21,24,27,33-34,36,41-44,49,52,56,59H,12,14-15,17,19,22-23,25-26,28-32,35,37-40H2,1-9H3,(H,73,83)(H,74,82)(H,75,81)/t42-,43?,49?,52+,56-,59+/m0/s1.

What are the key properties of Tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

Tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1216.50 g/mol, XLogP of 12.03, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155437959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155437959 — identifiers, structure, computed properties (public domain)

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