tert-butyl N-[(2S)-1-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C56H74F3N9O9S — CID 163268582

About tert-butyl N-[(2S)-1-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 163268582) has the molecular formula C56H74F3N9O9S and a molecular weight of 1106.32 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163268582
• Molecular Formula: C56H74F3N9O9S
• Molecular Weight: 1106.32 g/mol
• Exact Mass: 1105.53
• IUPAC Name: tert-butyl N-[(2S)-1-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c(OCCOCCN(C)CC2CCC(n3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)c(C(C)(C)O)cc4n3)CC2)c1
• InChI: InChI=1S/C56H74F3N9O9S/c1-33-47(78-32-61-33)35-16-17-36(28-60-50(71)44-26-39(69)31-67(44)51(72)48(53(2,3)4)64-52(73)77-54(5,6)7)45(25-35)76-23-22-75-21-20-66(10)29-34-14-18-38(19-15-34)68-30-37-24-43(40(55(8,9)74)27-42(37)65-68)63-49(70)41-12-11-13-46(62-41)56(57,58)59/h11-13,16-17,24-25,27,30,32,34,38-39,44,48,69,74H,14-15,18-23,26,28-29,31H2,1-10H3,(H,60,71)(H,63,70)(H,64,73)/t34?,38?,39-,44?,48-/m1/s1
• InChIKey: WNMNBZKQALLRFN-ZGECHXDYSA-N
• XLogP: 8.64
• TPSA: 222.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.32
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 163268582) is tert-butyl N-[(2S)-1-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c(OCCOCCN(C)CC2CCC(n3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)c(C(C)(C)O)cc4n3)CC2)c1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WNMNBZKQALLRFN-ZGECHXDYSA-N. The full InChI is InChI=1S/C56H74F3N9O9S/c1-33-47(78-32-61-33)35-16-17-36(28-60-50(71)44-26-39(69)31-67(44)51(72)48(53(2,3)4)64-52(73)77-54(5,6)7)45(25-35)76-23-22-75-21-20-66(10)29-34-14-18-38(19-15-34)68-30-37-24-43(40(55(8,9)74)27-42(37)65-68)63-49(70)41-12-11-13-46(62-41)56(57,58)59/h11-13,16-17,24-25,27,30,32,34,38-39,44,48,69,74H,14-15,18-23,26,28-29,31H2,1-10H3,(H,60,71)(H,63,70)(H,64,73)/t34?,38?,39-,44?,48-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1106.32 g/mol, XLogP of 8.64, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(4R)-4-hydroxy-2-[[2-[2-[2-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl-methylamino]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163268582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).