5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide

C31H34F4N4O5 — CID 118475932

About 5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 118475932) has the molecular formula C31H34F4N4O5 and a molecular weight of 618.63 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 118475932
• Molecular Formula: C31H34F4N4O5
• Molecular Weight: 618.63 g/mol
• Exact Mass: 618.25
• IUPAC Name: 5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
• SMILES: C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N[C@@H](CNC(=O)C1CCCC1)c1ccc(F)cc1F
• InChI: InChI=1S/C31H34F4N4O5/c1-16(36)27-26(39-30(44-27)19-8-11-24(43-31(34)35)25(12-19)42-15-17-6-7-17)29(41)38-23(21-10-9-20(32)13-22(21)33)14-37-28(40)18-4-2-3-5-18/h8-13,16-18,23,31H,2-7,14-15,36H2,1H3,(H,37,40)(H,38,41)/t16-,23-/m0/s1
• InChIKey: UHKLFMLEMMOBGZ-HJPURHCSSA-N
• XLogP: 5.81
• TPSA: 128.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (CID 118475932) is 5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N[C@@H](CNC(=O)C1CCCC1)c1ccc(F)cc1F.

What is the InChIKey of 5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?

The InChIKey is UHKLFMLEMMOBGZ-HJPURHCSSA-N. The full InChI is InChI=1S/C31H34F4N4O5/c1-16(36)27-26(39-30(44-27)19-8-11-24(43-31(34)35)25(12-19)42-15-17-6-7-17)29(41)38-23(21-10-9-20(32)13-22(21)33)14-37-28(40)18-4-2-3-5-18/h8-13,16-18,23,31H,2-7,14-15,36H2,1H3,(H,37,40)(H,38,41)/t16-,23-/m0/s1.

What are the key properties of 5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?

5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 618.63 g/mol, XLogP of 5.81, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-aminoethyl]-N-[(1R)-2-(cyclopentanecarbonylamino)-1-(2,4-difluorophenyl)ethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118475932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).