(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C59H68F3N9O9S — CID 172879428

About (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 172879428) has the molecular formula C59H68F3N9O9S and a molecular weight of 1136.31 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 172879428
• Molecular Formula: C59H68F3N9O9S
• Molecular Weight: 1136.31 g/mol
• Exact Mass: 1135.48
• IUPAC Name: (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCCn3cc(-c4cnc(N)c(Oc5ccc6c(c5)CCN6C(=O)Cc5cccc(C(F)(F)F)c5)c4)cn3)c2)cs1)C1CCCCC1
• InChI: InChI=1S/C59H68F3N9O9S/c1-38(64-2)56(74)68-53(40-10-4-3-5-11-40)58(75)71-19-8-15-50(71)57-67-48(37-81-57)54(73)42-12-7-14-46(32-42)79-28-27-78-26-25-77-24-23-76-22-21-69-36-44(35-66-69)43-33-51(55(63)65-34-43)80-47-16-17-49-41(31-47)18-20-70(49)52(72)30-39-9-6-13-45(29-39)59(60,61)62/h6-7,9,12-14,16-17,29,31-38,40,50,53,64H,3-5,8,10-11,15,18-28,30H2,1-2H3,(H2,63,65)(H,68,74)/t38-,50-,53-/m0/s1
• InChIKey: PHPVMWPVWVPCKY-XXNKTWHBSA-N
• XLogP: 8.62
• TPSA: 214.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.31
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 172879428) is (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCCn3cc(-c4cnc(N)c(Oc5ccc6c(c5)CCN6C(=O)Cc5cccc(C(F)(F)F)c5)c4)cn3)c2)cs1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is PHPVMWPVWVPCKY-XXNKTWHBSA-N. The full InChI is InChI=1S/C59H68F3N9O9S/c1-38(64-2)56(74)68-53(40-10-4-3-5-11-40)58(75)71-19-8-15-50(71)57-67-48(37-81-57)54(73)42-12-7-14-46(32-42)79-28-27-78-26-25-77-24-23-76-22-21-69-36-44(35-66-69)43-33-51(55(63)65-34-43)80-47-16-17-49-41(31-47)18-20-70(49)52(72)30-39-9-6-13-45(29-39)59(60,61)62/h6-7,9,12-14,16-17,29,31-38,40,50,53,64H,3-5,8,10-11,15,18-28,30H2,1-2H3,(H2,63,65)(H,68,74)/t38-,50-,53-/m0/s1.

What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1136.31 g/mol, XLogP of 8.62, 26 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 172879428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).