methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate

C30H34N4O5 — CID 58990131

IUPACmethyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate
SMILESCCCN(CCC)C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2occc2C(=O)OC)c1
InChIInChI=1S/C30H34N4O5/c1-5-13-34(14-6-2)27(35)23-17-21(25-24(12-15-38-25)28(36)37-4)16-22(18-23)26-32-33-29(39-26)30(3,31)19-20-10-8-7-9-11-20/h7-12,15-18H,5-6,13-14,19,31H2,1-4H3/t30-/m1/s1
InChIKeyJBRSTEOSIREYNK-SSEXGKCCSA-N
MW530.63 g/mol
LogP5.46
Rot. Bonds11

About methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate

methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate (PubChem CID 58990131) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate
PubChem CID58990131
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Namemethyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate
SMILESCCCN(CCC)C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2occc2C(=O)OC)c1
InChIInChI=1S/C30H34N4O5/c1-5-13-34(14-6-2)27(35)23-17-21(25-24(12-15-38-25)28(36)37-4)16-22(18-23)26-32-33-29(39-26)30(3,31)19-20-10-8-7-9-11-20/h7-12,15-18H,5-6,13-14,19,31H2,1-4H3/t30-/m1/s1
InChIKeyJBRSTEOSIREYNK-SSEXGKCCSA-N
XLogP5.46
TPSA124.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate (CID 58990131) is methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate is CCCN(CCC)C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2occc2C(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate?
The InChIKey is JBRSTEOSIREYNK-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-5-13-34(14-6-2)27(35)23-17-21(25-24(12-15-38-25)28(36)37-4)16-22(18-23)26-32-33-29(39-26)30(3,31)19-20-10-8-7-9-11-20/h7-12,15-18H,5-6,13-14,19,31H2,1-4H3/t30-/m1/s1.
What are the key properties of methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate?
methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate is sourced from PubChem (CID 58990131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).