tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C64H76F3N9O11S — CID 172879437

About tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 172879437) has the molecular formula C64H76F3N9O11S and a molecular weight of 1236.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 172879437
• Molecular Formula: C64H76F3N9O11S
• Molecular Weight: 1236.42 g/mol
• Exact Mass: 1235.53
• IUPAC Name: tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](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)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C64H76F3N9O11S/c1-41(73(5)62(81)87-63(2,3)4)59(79)72-56(43-13-7-6-8-14-43)61(80)76-22-11-18-53(76)60-71-51(40-88-60)57(78)45-15-10-17-49(35-45)85-31-30-84-29-28-83-27-26-82-25-24-74-39-47(38-70-74)46-36-54(58(68)69-37-46)86-50-19-20-52-44(34-50)21-23-75(52)55(77)33-42-12-9-16-48(32-42)64(65,66)67/h9-10,12,15-17,19-20,32,34-41,43,53,56H,6-8,11,13-14,18,21-31,33H2,1-5H3,(H2,68,69)(H,72,79)/t41-,53-,56-/m0/s1
• InChIKey: GZZYFMIKRZFOSX-IKZBXMFQSA-N
• XLogP: 10.27
• TPSA: 232.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.42
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 172879437) is tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](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)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is GZZYFMIKRZFOSX-IKZBXMFQSA-N. The full InChI is InChI=1S/C64H76F3N9O11S/c1-41(73(5)62(81)87-63(2,3)4)59(79)72-56(43-13-7-6-8-14-43)61(80)76-22-11-18-53(76)60-71-51(40-88-60)57(78)45-15-10-17-49(35-45)85-31-30-84-29-28-83-27-26-82-25-24-74-39-47(38-70-74)46-36-54(58(68)69-37-46)86-50-19-20-52-44(34-50)21-23-75(52)55(77)33-42-12-9-16-48(32-42)64(65,66)67/h9-10,12,15-17,19-20,32,34-41,43,53,56H,6-8,11,13-14,18,21-31,33H2,1-5H3,(H2,68,69)(H,72,79)/t41-,53-,56-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1236.42 g/mol, XLogP of 10.27, 26 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 172879437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).