(2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

C60H80BrF3N8O7 — CID 177090497

About (2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 177090497) has the molecular formula C60H80BrF3N8O7 and a molecular weight of 1162.25 g/mol. Its IUPAC name is (2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
• PubChem CID: 177090497
• Molecular Formula: C60H80BrF3N8O7
• Molecular Weight: 1162.25 g/mol
• Exact Mass: 1160.53
• IUPAC Name: (2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
• SMILES: CC(C)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CC[C@@H](N(CCCNC(=O)C2CCC(NC(=O)CCCOC3CCC(OCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)CC3)CC2)[C@@H]2CCc3cc(Br)ccc32)C1
• InChI: InChI=1S/C60H80BrF3N8O7/c1-38(2)59(58(77)71-28-22-51-42(37-71)31-43(36-68-51)60(62,63)64)23-21-46(34-59)72(52-20-11-40-32-44(61)12-19-49(40)52)27-6-25-66-56(75)39-9-13-45(14-10-39)69-53(73)8-5-29-78-47-15-17-48(18-16-47)79-30-26-67-57(76)50-33-54(74)70(3)55(50)41-7-4-24-65-35-41/h4,7,12,19,24,31-32,35-36,38-39,45-48,50,52,55H,5-6,8-11,13-18,20-23,25-30,33-34,37H2,1-3H3,(H,66,75)(H,67,76)(H,69,73)/t39?,45?,46-,47?,48?,50+,52-,55-,59+/m1/s1
• InChIKey: BZJVZOGCKVDVMZ-CMRWVNONSA-N
• XLogP: 8.97
• TPSA: 175.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.25
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The IUPAC name of (2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 177090497) is (2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is CC(C)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CC[C@@H](N(CCCNC(=O)C2CCC(NC(=O)CCCOC3CCC(OCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)CC3)CC2)[C@@H]2CCc3cc(Br)ccc32)C1.

What is the InChIKey of (2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The InChIKey is BZJVZOGCKVDVMZ-CMRWVNONSA-N. The full InChI is InChI=1S/C60H80BrF3N8O7/c1-38(2)59(58(77)71-28-22-51-42(37-71)31-43(36-68-51)60(62,63)64)23-21-46(34-59)72(52-20-11-40-32-44(61)12-19-49(40)52)27-6-25-66-56(75)39-9-13-45(14-10-39)69-53(73)8-5-29-78-47-15-17-48(18-16-47)79-30-26-67-57(76)50-33-54(74)70(3)55(50)41-7-4-24-65-35-41/h4,7,12,19,24,31-32,35-36,38-39,45-48,50,52,55H,5-6,8-11,13-18,20-23,25-30,33-34,37H2,1-3H3,(H,66,75)(H,67,76)(H,69,73)/t39?,45?,46-,47?,48?,50+,52-,55-,59+/m1/s1.

What are the key properties of (2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

(2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 1162.25 g/mol, XLogP of 8.97, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[2-[4-[4-[[4-[3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 177090497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).