propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate

C31H34F4N4O7 — CID 118475848

About propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate

propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate (PubChem CID 118475848) has the molecular formula C31H34F4N4O7 and a molecular weight of 650.63 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate
• PubChem CID: 118475848
• Molecular Formula: C31H34F4N4O7
• Molecular Weight: 650.63 g/mol
• Exact Mass: 650.24
• IUPAC Name: propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NC(=O)C(NC(=O)c1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1[C@H](C)N)c1ccc(F)cc1F
• InChI: InChI=1S/C31H34F4N4O7/c1-14(2)44-30(42)16(4)37-27(40)24(20-9-8-19(32)12-21(20)33)38-28(41)25-26(15(3)36)46-29(39-25)18-7-10-22(45-31(34)35)23(11-18)43-13-17-5-6-17/h7-12,14-17,24,31H,5-6,13,36H2,1-4H3,(H,37,40)(H,38,41)/t15-,16-,24?/m0/s1
• InChIKey: OANYEAKMACKPOK-MXQSDKMXSA-N
• XLogP: 4.96
• TPSA: 155.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.63
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate (CID 118475848) is propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate is CC(C)OC(=O)[C@H](C)NC(=O)C(NC(=O)c1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1[C@H](C)N)c1ccc(F)cc1F.

What is the InChIKey of propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate?

The InChIKey is OANYEAKMACKPOK-MXQSDKMXSA-N. The full InChI is InChI=1S/C31H34F4N4O7/c1-14(2)44-30(42)16(4)37-27(40)24(20-9-8-19(32)12-21(20)33)38-28(41)25-26(15(3)36)46-29(39-25)18-7-10-22(45-31(34)35)23(11-18)43-13-17-5-6-17/h7-12,14-17,24,31H,5-6,13,36H2,1-4H3,(H,37,40)(H,38,41)/t15-,16-,24?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate?

propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate has a molecular weight of 650.63 g/mol, XLogP of 4.96, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetyl]amino]propanoate is sourced from PubChem (CID 118475848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).