propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate

C30H40F2N4O8 — CID 174787075

About propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate

propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 174787075) has the molecular formula C30H40F2N4O8 and a molecular weight of 622.67 g/mol. Its IUPAC name is propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 174787075
• Molecular Formula: C30H40F2N4O8
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.28
• IUPAC Name: propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)OC(=O)N[C@@H]1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C30H40F2N4O8/c1-16(2)41-28(38)34-20-11-12-36(14-20)26(37)23-24(17(3)33-29(39)44-30(4,5)6)43-25(35-23)19-9-10-21(42-27(31)32)22(13-19)40-15-18-7-8-18/h9-10,13,16-18,20,27H,7-8,11-12,14-15H2,1-6H3,(H,33,39)(H,34,38)/t17-,20+/m0/s1
• InChIKey: AIKRAHLYHMXJAA-FXAWDEMLSA-N
• XLogP: 5.67
• TPSA: 141.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate (CID 174787075) is propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate is CC(C)OC(=O)N[C@@H]1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)NC(=O)OC(C)(C)C)C1.

What is the InChIKey of propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate?

The InChIKey is AIKRAHLYHMXJAA-FXAWDEMLSA-N. The full InChI is InChI=1S/C30H40F2N4O8/c1-16(2)41-28(38)34-20-11-12-36(14-20)26(37)23-24(17(3)33-29(39)44-30(4,5)6)43-25(35-23)19-9-10-21(42-27(31)32)22(13-19)40-15-18-7-8-18/h9-10,13,16-18,20,27H,7-8,11-12,14-15H2,1-6H3,(H,33,39)(H,34,38)/t17-,20+/m0/s1.

What are the key properties of propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate?

propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 622.67 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 174787075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).