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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate

C44H70N6O8S2 — CID 146201862

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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate (PubChem CID 146201862) has the molecular formula C44H70N6O8S2 and a molecular weight of 875.21 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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate
• PubChem CID: 146201862
• Molecular Formula: C44H70N6O8S2
• Molecular Weight: 875.21 g/mol
• Exact Mass: 874.47
• 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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)OC(C)(C)C)C(C)(C)SCCCCCCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C44H70N6O8S2/c1-30-36(59-29-48-30)32-21-19-31(20-22-32)27-47-38(53)34-26-33(51)28-50(34)39(54)37(49-35(52)18-14-10-11-15-23-45-40(55)57-42(2,3)4)44(8,9)60-25-17-13-12-16-24-46-41(56)58-43(5,6)7/h19-22,29,33-34,37,51H,10-18,23-28H2,1-9H3,(H,45,55)(H,46,56)(H,47,53)(H,49,52)/t33-,34+,37-/m1/s1
• InChIKey: NTKFPFKDCIMODV-WYMKREKISA-N
• XLogP: 7.25
• TPSA: 188.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.21
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate (CID 146201862) 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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate?

The InChIKey is NTKFPFKDCIMODV-WYMKREKISA-N. The full InChI is InChI=1S/C44H70N6O8S2/c1-30-36(59-29-48-30)32-21-19-31(20-22-32)27-47-38(53)34-26-33(51)28-50(34)39(54)37(49-35(52)18-14-10-11-15-23-45-40(55)57-42(2,3)4)44(8,9)60-25-17-13-12-16-24-46-41(56)58-43(5,6)7/h19-22,29,33-34,37,51H,10-18,23-28H2,1-9H3,(H,45,55)(H,46,56)(H,47,53)(H,49,52)/t33-,34+,37-/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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate has a molecular weight of 875.21 g/mol, XLogP of 7.25, 22 rotatable bonds, 5 hydrogen bond donors, and 11 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-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-4-oxobutan-2-yl]sulfanylhexyl]carbamate is sourced from PubChem (CID 146201862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).