ethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate

C28H34N6O5 — CID 178159529

IUPACethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate
SMILESCCOC(=O)CCn1cc(-c2cnc(NCCCNC(=O)OC(C)(C)C)c(-c3nc4ccccc4o3)c2)cn1
InChIInChI=1S/C28H34N6O5/c1-5-37-24(35)11-14-34-18-20(17-32-34)19-15-21(26-33-22-9-6-7-10-23(22)38-26)25(31-16-19)29-12-8-13-30-27(36)39-28(2,3)4/h6-7,9-10,15-18H,5,8,11-14H2,1-4H3,(H,29,31)(H,30,36)
InChIKeyLDMUPYMIUBMHBG-UHFFFAOYSA-N
MW534.62 g/mol
LogP5.03
Rot. Bonds11

About ethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate

ethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate (PubChem CID 178159529) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is ethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate
PubChem CID178159529
Molecular FormulaC28H34N6O5
Molecular Weight534.62 g/mol
Exact Mass534.26
IUPAC Nameethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate
SMILESCCOC(=O)CCn1cc(-c2cnc(NCCCNC(=O)OC(C)(C)C)c(-c3nc4ccccc4o3)c2)cn1
InChIInChI=1S/C28H34N6O5/c1-5-37-24(35)11-14-34-18-20(17-32-34)19-15-21(26-33-22-9-6-7-10-23(22)38-26)25(31-16-19)29-12-8-13-30-27(36)39-28(2,3)4/h6-7,9-10,15-18H,5,8,11-14H2,1-4H3,(H,29,31)(H,30,36)
InChIKeyLDMUPYMIUBMHBG-UHFFFAOYSA-N
XLogP5.03
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate (CID 178159529) is ethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate is CCOC(=O)CCn1cc(-c2cnc(NCCCNC(=O)OC(C)(C)C)c(-c3nc4ccccc4o3)c2)cn1.
What is the InChIKey of ethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate?
The InChIKey is LDMUPYMIUBMHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-5-37-24(35)11-14-34-18-20(17-32-34)19-15-21(26-33-22-9-6-7-10-23(22)38-26)25(31-16-19)29-12-8-13-30-27(36)39-28(2,3)4/h6-7,9-10,15-18H,5,8,11-14H2,1-4H3,(H,29,31)(H,30,36).
What are the key properties of ethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate?
ethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate has a molecular weight of 534.62 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-(1,3-benzoxazol-2-yl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 178159529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).