1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

C25H20N4O7 — CID 89448287

IUPAC1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)noc1C1CC1)c1ccccc1
InChIInChI=1S/C25H20N4O7/c1-13(14-5-3-2-4-6-14)33-24(32)27-18-16(29-36-19(18)15-7-8-15)9-10-17-26-20-21(34-17)35-22(28-20)25(11-12-25)23(30)31/h2-6,13,15H,7-8,11-12H2,1H3,(H,27,32)(H,30,31)
InChIKeyOMHKQVUCRDXPDQ-UHFFFAOYSA-N
MW488.46 g/mol
LogP4.51
Rot. Bonds6

About 1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 89448287) has the molecular formula C25H20N4O7 and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID89448287
Molecular FormulaC25H20N4O7
Molecular Weight488.46 g/mol
Exact Mass488.13
IUPAC Name1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)noc1C1CC1)c1ccccc1
InChIInChI=1S/C25H20N4O7/c1-13(14-5-3-2-4-6-14)33-24(32)27-18-16(29-36-19(18)15-7-8-15)9-10-17-26-20-21(34-17)35-22(28-20)25(11-12-25)23(30)31/h2-6,13,15H,7-8,11-12H2,1H3,(H,27,32)(H,30,31)
InChIKeyOMHKQVUCRDXPDQ-UHFFFAOYSA-N
XLogP4.51
TPSA153.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 89448287) is 1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)noc1C1CC1)c1ccccc1.
What is the InChIKey of 1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is OMHKQVUCRDXPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O7/c1-13(14-5-3-2-4-6-14)33-24(32)27-18-16(29-36-19(18)15-7-8-15)9-10-17-26-20-21(34-17)35-22(28-20)25(11-12-25)23(30)31/h2-6,13,15H,7-8,11-12H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 488.46 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-cyclopropyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89448287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).