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

C24H30F2N4O5 — CID 118934849

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

N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide (PubChem CID 118934849) has the molecular formula C24H30F2N4O5 and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide
• PubChem CID: 118934849
• Molecular Formula: C24H30F2N4O5
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.22
• IUPAC Name: N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide
• SMILES: CCC(=O)N[C@@H]1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2[C@H](C)N)C1
• InChI: InChI=1S/C24H30F2N4O5/c1-3-19(31)28-16-8-9-30(11-16)23(32)20-21(13(2)27)35-22(29-20)15-6-7-17(34-24(25)26)18(10-15)33-12-14-4-5-14/h6-7,10,13-14,16,24H,3-5,8-9,11-12,27H2,1-2H3,(H,28,31)/t13-,16+/m0/s1
• InChIKey: RYOMVIIOCKOEDE-XJKSGUPXSA-N
• XLogP: 3.49
• TPSA: 119.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide (CID 118934849) is N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide.

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

The canonical SMILES for N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide is CCC(=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 N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide?

The InChIKey is RYOMVIIOCKOEDE-XJKSGUPXSA-N. The full InChI is InChI=1S/C24H30F2N4O5/c1-3-19(31)28-16-8-9-30(11-16)23(32)20-21(13(2)27)35-22(29-20)15-6-7-17(34-24(25)26)18(10-15)33-12-14-4-5-14/h6-7,10,13-14,16,24H,3-5,8-9,11-12,27H2,1-2H3,(H,28,31)/t13-,16+/m0/s1.

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

N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide has a molecular weight of 492.52 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 118934849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).