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

C58H64F3N9O8S — CID 172879425

About tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 172879425) has the molecular formula C58H64F3N9O8S and a molecular weight of 1104.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 172879425
• Molecular Formula: C58H64F3N9O8S
• Molecular Weight: 1104.27 g/mol
• Exact Mass: 1103.46
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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(OCCn3cc(-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/C58H64F3N9O8S/c1-35(67(5)56(75)78-57(2,3)4)53(73)66-50(37-13-7-6-8-14-37)55(74)70-22-11-18-47(70)54-65-45(34-79-54)51(72)39-15-10-17-43(29-39)76-25-24-68-33-41(32-64-68)40-30-48(52(62)63-31-40)77-44-19-20-46-38(28-44)21-23-69(46)49(71)27-36-12-9-16-42(26-36)58(59,60)61/h9-10,12,15-17,19-20,26,28-35,37,47,50H,6-8,11,13-14,18,21-25,27H2,1-5H3,(H2,62,63)(H,66,73)/t35-,47-,50-/m0/s1
• InChIKey: ZYDSLYNXGICVAM-OCIRABFMSA-N
• XLogP: 10.22
• TPSA: 204.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.27
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 172879425) is tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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(OCCn3cc(-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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is ZYDSLYNXGICVAM-OCIRABFMSA-N. The full InChI is InChI=1S/C58H64F3N9O8S/c1-35(67(5)56(75)78-57(2,3)4)53(73)66-50(37-13-7-6-8-14-37)55(74)70-22-11-18-47(70)54-65-45(34-79-54)51(72)39-15-10-17-43(29-39)76-25-24-68-33-41(32-64-68)40-30-48(52(62)63-31-40)77-44-19-20-46-38(28-44)21-23-69(46)49(71)27-36-12-9-16-42(26-36)58(59,60)61/h9-10,12,15-17,19-20,26,28-35,37,47,50H,6-8,11,13-14,18,21-25,27H2,1-5H3,(H2,62,63)(H,66,73)/t35-,47-,50-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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 1104.27 g/mol, XLogP of 10.22, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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 172879425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).