3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid

C32H40N4O9 — CID 118292736

IUPAC3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid
SMILESCC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)CC(c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2CCC(=O)O)=NO1
InChIInChI=1S/C32H40N4O9/c1-30(2,3)43-26(39)17-32(18-27(40)44-31(4,5)6)16-24(36-45-32)23-15-22(13-9-19(23)10-14-25(37)38)42-28(41)20-7-11-21(12-8-20)35-29(33)34/h7-9,11-13,15H,10,14,16-18H2,1-6H3,(H,37,38)(H4,33,34,35)
InChIKeyYYLZZVLCYXMOQO-UHFFFAOYSA-N
MW624.69 g/mol
LogP4.15
Rot. Bonds11

About 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid

3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid (PubChem CID 118292736) has the molecular formula C32H40N4O9 and a molecular weight of 624.69 g/mol. Its IUPAC name is 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid
PubChem CID118292736
Molecular FormulaC32H40N4O9
Molecular Weight624.69 g/mol
Exact Mass624.28
IUPAC Name3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid
SMILESCC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)CC(c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2CCC(=O)O)=NO1
InChIInChI=1S/C32H40N4O9/c1-30(2,3)43-26(39)17-32(18-27(40)44-31(4,5)6)16-24(36-45-32)23-15-22(13-9-19(23)10-14-25(37)38)42-28(41)20-7-11-21(12-8-20)35-29(33)34/h7-9,11-13,15H,10,14,16-18H2,1-6H3,(H,37,38)(H4,33,34,35)
InChIKeyYYLZZVLCYXMOQO-UHFFFAOYSA-N
XLogP4.15
TPSA202.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid (CID 118292736) is 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid is CC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)CC(c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2CCC(=O)O)=NO1.
What is the InChIKey of 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid?
The InChIKey is YYLZZVLCYXMOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O9/c1-30(2,3)43-26(39)17-32(18-27(40)44-31(4,5)6)16-24(36-45-32)23-15-22(13-9-19(23)10-14-25(37)38)42-28(41)20-7-11-21(12-8-20)35-29(33)34/h7-9,11-13,15H,10,14,16-18H2,1-6H3,(H,37,38)(H4,33,34,35).
What are the key properties of 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid?
3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid has a molecular weight of 624.69 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 118292736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).