tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate

C49H80N6O9S2 — CID 146201908

About tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate

tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate (PubChem CID 146201908) has the molecular formula C49H80N6O9S2 and a molecular weight of 961.35 g/mol. Its IUPAC name is tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate
• PubChem CID: 146201908
• Molecular Formula: C49H80N6O9S2
• Molecular Weight: 961.35 g/mol
• Exact Mass: 960.54
• IUPAC Name: tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOCCCCCCNC(=O)OC(C)(C)C)C(C)(C)SCCCCCCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C49H80N6O9S2/c1-35-41(65-34-53-35)37-24-22-36(23-25-37)32-52-43(58)39-31-38(56)33-55(39)44(59)42(49(8,9)66-30-20-13-11-17-27-51-46(61)64-48(5,6)7)54-40(57)21-15-14-19-29-62-28-18-12-10-16-26-50-45(60)63-47(2,3)4/h22-25,34,38-39,42,56H,10-21,26-33H2,1-9H3,(H,50,60)(H,51,61)(H,52,58)(H,54,57)/t38-,39+,42-/m1/s1
• InChIKey: JYCCDCCGBFJDJI-STCXTWHYSA-N
• XLogP: 8.44
• TPSA: 197.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.35
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate (CID 146201908) is tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOCCCCCCNC(=O)OC(C)(C)C)C(C)(C)SCCCCCCNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate?

The InChIKey is JYCCDCCGBFJDJI-STCXTWHYSA-N. The full InChI is InChI=1S/C49H80N6O9S2/c1-35-41(65-34-53-35)37-24-22-36(23-25-37)32-52-43(58)39-31-38(56)33-55(39)44(59)42(49(8,9)66-30-20-13-11-17-27-51-46(61)64-48(5,6)7)54-40(57)21-15-14-19-29-62-28-18-12-10-16-26-50-45(60)63-47(2,3)4/h22-25,34,38-39,42,56H,10-21,26-33H2,1-9H3,(H,50,60)(H,51,61)(H,52,58)(H,54,57)/t38-,39+,42-/m1/s1.

What are the key properties of tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate?

tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate has a molecular weight of 961.35 g/mol, XLogP of 8.44, 28 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]hexanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate is sourced from PubChem (CID 146201908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).