tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C61H85ClN6O13 — CID 140770693

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 140770693) has the molecular formula C61H85ClN6O13 and a molecular weight of 1145.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 140770693
• Molecular Formula: C61H85ClN6O13
• Molecular Weight: 1145.83 g/mol
• Exact Mass: 1144.59
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(OCCOCCOCCOCCOCCO[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)cc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C61H85ClN6O13/c1-39(67(13)57(73)81-59(5,6)7)51(69)65-50(58(2,3)4)54(72)68-26-16-19-47(68)53(71)64-49-44-18-15-14-17-41(44)37-48(49)79-36-34-77-32-30-75-28-27-74-29-31-76-33-35-78-42-22-20-40(21-23-42)52(70)66-55-60(8,9)56(61(55,10)11)80-43-24-25-46(63-12)45(62)38-43/h14-15,17-18,20-25,38-39,47-50,55-56H,16,19,26-37H2,1-11,13H3,(H,64,71)(H,65,69)(H,66,70)/t39-,47-,48+,49-,50+,55?,56?/m0/s1
• InChIKey: UOVNPRYCIDKINT-OXIDMSKUSA-N
• XLogP: 8.52
• TPSA: 206.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.83
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 140770693) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(OCCOCCOCCOCCOCCO[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)cc3)C2(C)C)cc1Cl.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is UOVNPRYCIDKINT-OXIDMSKUSA-N. The full InChI is InChI=1S/C61H85ClN6O13/c1-39(67(13)57(73)81-59(5,6)7)51(69)65-50(58(2,3)4)54(72)68-26-16-19-47(68)53(71)64-49-44-18-15-14-17-41(44)37-48(49)79-36-34-77-32-30-75-28-27-74-29-31-76-33-35-78-42-22-20-40(21-23-42)52(70)66-55-60(8,9)56(61(55,10)11)80-43-24-25-46(63-12)45(62)38-43/h14-15,17-18,20-25,38-39,47-50,55-56H,16,19,26-37H2,1-11,13H3,(H,64,71)(H,65,69)(H,66,70)/t39-,47-,48+,49-,50+,55?,56?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1145.83 g/mol, XLogP of 8.52, 27 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-2-[2-[2-[2-[2-[2-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 140770693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).