tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[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]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C62H72F3N9O10S — CID 172879436

About tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[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]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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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 172879436) has the molecular formula C62H72F3N9O10S and a molecular weight of 1192.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[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]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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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: 172879436
• Molecular Formula: C62H72F3N9O10S
• Molecular Weight: 1192.37 g/mol
• Exact Mass: 1191.51
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[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]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(OCCOCCOCCn3cc(-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/C62H72F3N9O10S/c1-39(71(5)60(79)84-61(2,3)4)57(77)70-54(41-13-7-6-8-14-41)59(78)74-22-11-18-51(74)58-69-49(38-85-58)55(76)43-15-10-17-47(33-43)82-29-28-81-27-26-80-25-24-72-37-45(36-68-72)44-34-52(56(66)67-35-44)83-48-19-20-50-42(32-48)21-23-73(50)53(75)31-40-12-9-16-46(30-40)62(63,64)65/h9-10,12,15-17,19-20,30,32-39,41,51,54H,6-8,11,13-14,18,21-29,31H2,1-5H3,(H2,66,67)(H,70,77)/t39-,51-,54-/m0/s1
• InChIKey: SKTZWCZAFDEJGD-KZJZLRDYSA-N
• XLogP: 10.25
• TPSA: 222.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.37
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	2
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 tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[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]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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 172879436) is tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[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]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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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(OCCOCCOCCn3cc(-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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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 SKTZWCZAFDEJGD-KZJZLRDYSA-N. The full InChI is InChI=1S/C62H72F3N9O10S/c1-39(71(5)60(79)84-61(2,3)4)57(77)70-54(41-13-7-6-8-14-41)59(78)74-22-11-18-51(74)58-69-49(38-85-58)55(76)43-15-10-17-47(33-43)82-29-28-81-27-26-80-25-24-72-37-45(36-68-72)44-34-52(56(66)67-35-44)83-48-19-20-50-42(32-48)21-23-73(50)53(75)31-40-12-9-16-46(30-40)62(63,64)65/h9-10,12,15-17,19-20,30,32-39,41,51,54H,6-8,11,13-14,18,21-29,31H2,1-5H3,(H2,66,67)(H,70,77)/t39-,51-,54-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[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]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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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 1192.37 g/mol, XLogP of 10.25, 23 rotatable bonds, 2 hydrogen bond donors, and 16 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-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]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 172879436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).