3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid

C27H34F2N4O8 — CID 175094633

About 3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid

3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 175094633) has the molecular formula C27H34F2N4O8 and a molecular weight of 580.59 g/mol. Its IUPAC name is 3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid
• PubChem CID: 175094633
• Molecular Formula: C27H34F2N4O8
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.23
• IUPAC Name: 3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid
• SMILES: C[C@H](NC(=O)OC(C)(C)C)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NC1CCN(C(=O)O)C1
• InChI: InChI=1S/C27H34F2N4O8/c1-14(30-25(35)41-27(2,3)4)21-20(22(34)31-17-9-10-33(12-17)26(36)37)32-23(40-21)16-7-8-18(39-24(28)29)19(11-16)38-13-15-5-6-15/h7-8,11,14-15,17,24H,5-6,9-10,12-13H2,1-4H3,(H,30,35)(H,31,34)(H,36,37)/t14-,17?/m0/s1
• InChIKey: YZGWEVGTJGUFEN-MBIQTGHCSA-N
• XLogP: 4.80
• TPSA: 152.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid (CID 175094633) is 3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid is C[C@H](NC(=O)OC(C)(C)C)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NC1CCN(C(=O)O)C1.

What is the InChIKey of 3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid?

The InChIKey is YZGWEVGTJGUFEN-MBIQTGHCSA-N. The full InChI is InChI=1S/C27H34F2N4O8/c1-14(30-25(35)41-27(2,3)4)21-20(22(34)31-17-9-10-33(12-17)26(36)37)32-23(40-21)16-7-8-18(39-24(28)29)19(11-16)38-13-15-5-6-15/h7-8,11,14-15,17,24H,5-6,9-10,12-13H2,1-4H3,(H,30,35)(H,31,34)(H,36,37)/t14-,17?/m0/s1.

What are the key properties of 3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid?

3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 580.59 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175094633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).