methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate

C32H44N2O4 — CID 67312131

IUPACmethyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC1C2CN(C(=O)C=CC(=O)OC)CC21
InChIInChI=1S/C32H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(35)33-32-27-25-34(26-28(27)32)30(36)23-24-31(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,27-28,32H,3,6,9,12,15,18,21-22,25-26H2,1-2H3,(H,33,35)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23?
InChIKeyDNUWHERMPAUPCP-HSYIMPKRSA-N
MW520.71 g/mol
LogP5.77
Rot. Bonds17

About methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate

methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate (PubChem CID 67312131) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate
PubChem CID67312131
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Namemethyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC1C2CN(C(=O)C=CC(=O)OC)CC21
InChIInChI=1S/C32H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(35)33-32-27-25-34(26-28(27)32)30(36)23-24-31(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,27-28,32H,3,6,9,12,15,18,21-22,25-26H2,1-2H3,(H,33,35)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23?
InChIKeyDNUWHERMPAUPCP-HSYIMPKRSA-N
XLogP5.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate (CID 67312131) is methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC1C2CN(C(=O)C=CC(=O)OC)CC21.
What is the InChIKey of methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate?
The InChIKey is DNUWHERMPAUPCP-HSYIMPKRSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(35)33-32-27-25-34(26-28(27)32)30(36)23-24-31(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,27-28,32H,3,6,9,12,15,18,21-22,25-26H2,1-2H3,(H,33,35)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23?.
What are the key properties of methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate?
methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate has a molecular weight of 520.71 g/mol, XLogP of 5.77, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 67312131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).