2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid

C28H30F4N4O7 — CID 174981349

IUPAC2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid
SMILESCC(NC(=O)CCCCOc1cc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@H](C)N)o2)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C28H30F4N4O7/c1-14(33)24-23(25(38)34-13-17-6-8-18(29)12-19(17)30)36-26(43-24)16-7-9-20(42-28(31)32)21(11-16)41-10-4-3-5-22(37)35-15(2)27(39)40/h6-9,11-12,14-15,28H,3-5,10,13,33H2,1-2H3,(H,34,38)(H,35,37)(H,39,40)/t14-,15?/m0/s1
InChIKeyAZXCLMDQLWCJNU-MLCCFXAWSA-N
MW610.56 g/mol
LogP4.31
Rot. Bonds15

About 2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid

2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid (PubChem CID 174981349) has the molecular formula C28H30F4N4O7 and a molecular weight of 610.56 g/mol. Its IUPAC name is 2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid
PubChem CID174981349
Molecular FormulaC28H30F4N4O7
Molecular Weight610.56 g/mol
Exact Mass610.21
IUPAC Name2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid
SMILESCC(NC(=O)CCCCOc1cc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@H](C)N)o2)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C28H30F4N4O7/c1-14(33)24-23(25(38)34-13-17-6-8-18(29)12-19(17)30)36-26(43-24)16-7-9-20(42-28(31)32)21(11-16)41-10-4-3-5-22(37)35-15(2)27(39)40/h6-9,11-12,14-15,28H,3-5,10,13,33H2,1-2H3,(H,34,38)(H,35,37)(H,39,40)/t14-,15?/m0/s1
InChIKeyAZXCLMDQLWCJNU-MLCCFXAWSA-N
XLogP4.31
TPSA166.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.56
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174981378
5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983194
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174981278
1-[2-[4-(difluoromethoxy)-3-[5-(dimethylamino)-5-oxopentoxy]phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate
CID 174982996
[(1S)-1-[2-[3-[5-(carbamoylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
CID 174981717
[1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
CID 174982912
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475895
methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate
CID 174981489
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 175332360
5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-(1-morpholin-3-yl-5-oxopentoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 174981383
5-(1-azidoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 175332114
[1-[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
CID 174982898

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid?
The IUPAC name of 2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid (CID 174981349) is 2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid.
What is the SMILES notation for 2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid?
The canonical SMILES for 2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid is CC(NC(=O)CCCCOc1cc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@H](C)N)o2)ccc1OC(F)F)C(=O)O.
What is the InChIKey of 2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid?
The InChIKey is AZXCLMDQLWCJNU-MLCCFXAWSA-N. The full InChI is InChI=1S/C28H30F4N4O7/c1-14(33)24-23(25(38)34-13-17-6-8-18(29)12-19(17)30)36-26(43-24)16-7-9-20(42-28(31)32)21(11-16)41-10-4-3-5-22(37)35-15(2)27(39)40/h6-9,11-12,14-15,28H,3-5,10,13,33H2,1-2H3,(H,34,38)(H,35,37)(H,39,40)/t14-,15?/m0/s1.
What are the key properties of 2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid?
2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid has a molecular weight of 610.56 g/mol, XLogP of 4.31, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid is sourced from PubChem (CID 174981349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).