[(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

C31H35F4N5O8 — CID 174981717

About [(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

[(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (PubChem CID 174981717) has the molecular formula C31H35F4N5O8 and a molecular weight of 681.64 g/mol. Its IUPAC name is [(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

Molecular Properties

• Compound Name: [(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• PubChem CID: 174981717
• Molecular Formula: C31H35F4N5O8
• Molecular Weight: 681.64 g/mol
• Exact Mass: 681.24
• IUPAC Name: [(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• SMILES: CC(C)(C)C[C@H](OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCCCCC(=O)NC(N)=O)c2)nc1C(=O)NCc1ccc(F)cc1F
• InChI: InChI=1S/C31H35F4N5O8/c1-31(2,3)14-22(47-30(37)44)25-24(26(42)38-15-17-7-9-18(32)13-19(17)33)40-27(48-25)16-8-10-20(46-28(34)35)21(12-16)45-11-5-4-6-23(41)39-29(36)43/h7-10,12-13,22,28H,4-6,11,14-15H2,1-3H3,(H2,37,44)(H,38,42)(H3,36,39,41,43)/t22-/m0/s1
• InChIKey: WIXWJRACECIZTM-QFIPXVFZSA-N
• XLogP: 5.47
• TPSA: 198.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.64
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The IUPAC name of [(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (CID 174981717) is [(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

What is the SMILES notation for [(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The canonical SMILES for [(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is CC(C)(C)C[C@H](OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCCCCC(=O)NC(N)=O)c2)nc1C(=O)NCc1ccc(F)cc1F.

What is the InChIKey of [(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The InChIKey is WIXWJRACECIZTM-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H35F4N5O8/c1-31(2,3)14-22(47-30(37)44)25-24(26(42)38-15-17-7-9-18(32)13-19(17)33)40-27(48-25)16-8-10-20(46-28(34)35)21(12-16)45-11-5-4-6-23(41)39-29(36)43/h7-10,12-13,22,28H,4-6,11,14-15H2,1-3H3,(H2,37,44)(H,38,42)(H3,36,39,41,43)/t22-/m0/s1.

What are the key properties of [(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

[(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate has a molecular weight of 681.64 g/mol, XLogP of 5.47, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 174981717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).