tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid

C47H58N6O10S — CID 67321654

About tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid

tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid (PubChem CID 67321654) has the molecular formula C47H58N6O10S and a molecular weight of 899.08 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid
• PubChem CID: 67321654
• Molecular Formula: C47H58N6O10S
• Molecular Weight: 899.08 g/mol
• Exact Mass: 898.39
• IUPAC Name: tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid
• SMILES: C=CCCCCC[C@@H](C(=O)N1C[C@H](Oc2nc(-c3ccc(OC(C)C)cc3)nc3c2oc2ccccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C47H58N6O10S/c1-8-10-11-12-13-17-35(53(45(57)58)46(5,6)7)43(55)52-27-32(25-36(52)41(54)50-47(26-30(47)9-2)44(56)51-64(59,60)33-23-24-33)62-42-39-38(34-16-14-15-18-37(34)63-39)48-40(49-42)29-19-21-31(22-20-29)61-28(3)4/h8-9,14-16,18-22,28,30,32-33,35-36H,1-2,10-13,17,23-27H2,3-7H3,(H,50,54)(H,51,56)(H,57,58)/t30-,32-,35+,36+,47-/m1/s1
• InChIKey: GCESCRRFLVNSNT-REFRKELBSA-N
• XLogP: 7.13
• TPSA: 210.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.08
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid (CID 67321654) is tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid is C=CCCCCC[C@@H](C(=O)N1C[C@H](Oc2nc(-c3ccc(OC(C)C)cc3)nc3c2oc2ccccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C)N(C(=O)O)C(C)(C)C.

What is the InChIKey of tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid?

The InChIKey is GCESCRRFLVNSNT-REFRKELBSA-N. The full InChI is InChI=1S/C47H58N6O10S/c1-8-10-11-12-13-17-35(53(45(57)58)46(5,6)7)43(55)52-27-32(25-36(52)41(54)50-47(26-30(47)9-2)44(56)51-64(59,60)33-23-24-33)62-42-39-38(34-16-14-15-18-37(34)63-39)48-40(49-42)29-19-21-31(22-20-29)61-28(3)4/h8-9,14-16,18-22,28,30,32-33,35-36H,1-2,10-13,17,23-27H2,3-7H3,(H,50,54)(H,51,56)(H,57,58)/t30-,32-,35+,36+,47-/m1/s1.

What are the key properties of tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid?

tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid has a molecular weight of 899.08 g/mol, XLogP of 7.13, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid is sourced from PubChem (CID 67321654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).