tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate

C59H83F2N9O7S — CID 178001720

About tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate (PubChem CID 178001720) has the molecular formula C59H83F2N9O7S and a molecular weight of 1100.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate
• PubChem CID: 178001720
• Molecular Formula: C59H83F2N9O7S
• Molecular Weight: 1100.43 g/mol
• Exact Mass: 1099.61
• IUPAC Name: tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(N3CCC(Nc4cc(-c5ccc(OC[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C)c(C(F)F)c5)ccn4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H83F2N9O7S/c1-36(38-12-14-39(15-13-38)51-37(2)63-35-78-51)64-54(73)47-30-45(71)32-70(47)55(74)52(58(6,7)8)67-50(72)33-68-24-21-44(22-25-68)69-26-19-42(20-27-69)65-49-29-41(18-23-62-49)40-16-17-48(46(28-40)53(60)61)76-34-43(31-57(3,4)5)66-56(75)77-59(9,10)11/h12-18,23,28-29,35-36,42-45,47,52-53,71H,19-22,24-27,30-34H2,1-11H3,(H,62,65)(H,64,73)(H,66,75)(H,67,72)/t36-,43-,45+,47-,52+/m0/s1
• InChIKey: YYZKYOWHPUQWJS-NTVKKROSSA-N
• XLogP: 9.54
• TPSA: 190.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.43
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate (CID 178001720) is tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(N3CCC(Nc4cc(-c5ccc(OC[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C)c(C(F)F)c5)ccn4)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate?

The InChIKey is YYZKYOWHPUQWJS-NTVKKROSSA-N. The full InChI is InChI=1S/C59H83F2N9O7S/c1-36(38-12-14-39(15-13-38)51-37(2)63-35-78-51)64-54(73)47-30-45(71)32-70(47)55(74)52(58(6,7)8)67-50(72)33-68-24-21-44(22-25-68)69-26-19-42(20-27-69)65-49-29-41(18-23-62-49)40-16-17-48(46(28-40)53(60)61)76-34-43(31-57(3,4)5)66-56(75)77-59(9,10)11/h12-18,23,28-29,35-36,42-45,47,52-53,71H,19-22,24-27,30-34H2,1-11H3,(H,62,65)(H,64,73)(H,66,75)(H,67,72)/t36-,43-,45+,47-,52+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate has a molecular weight of 1100.43 g/mol, XLogP of 9.54, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[2-(difluoromethyl)-4-[2-[[1-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]amino]-4-pyridinyl]phenoxy]-4,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 178001720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).