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

C25H32F2N4O6 — CID 118935041

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

propan-2-yl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 118935041) has the molecular formula C25H32F2N4O6 and a molecular weight of 522.55 g/mol. Its IUPAC name is propan-2-yl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 118935041
• Molecular Formula: C25H32F2N4O6
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.23
• IUPAC Name: propan-2-yl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-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)N)C1
• InChI: InChI=1S/C25H32F2N4O6/c1-13(2)35-25(33)29-17-8-9-31(11-17)23(32)20-21(14(3)28)37-22(30-20)16-6-7-18(36-24(26)27)19(10-16)34-12-15-4-5-15/h6-7,10,13-15,17,24H,4-5,8-9,11-12,28H2,1-3H3,(H,29,33)/t14-,17+/m0/s1
• InChIKey: VTHBDBJSJBOAON-WMLDXEAASA-N
• XLogP: 4.10
• TPSA: 129.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate (CID 118935041) is propan-2-yl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for propan-2-yl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-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)N)C1.

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

The InChIKey is VTHBDBJSJBOAON-WMLDXEAASA-N. The full InChI is InChI=1S/C25H32F2N4O6/c1-13(2)35-25(33)29-17-8-9-31(11-17)23(32)20-21(14(3)28)37-22(30-20)16-6-7-18(36-24(26)27)19(10-16)34-12-15-4-5-15/h6-7,10,13-15,17,24H,4-5,8-9,11-12,28H2,1-3H3,(H,29,33)/t14-,17+/m0/s1.

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

propan-2-yl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 522.55 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 118935041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).