(E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide

C31H33N5O8 — CID 159129074

IUPAC(E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(=O)N3CCN4CCC3CC4)o2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H29N5O4.C4H4O4/c1-18(33)28-22-4-2-3-5-23(22)30-27(35)29-20-8-6-19(7-9-20)24-10-11-25(36-24)26(34)32-17-16-31-14-12-21(32)13-15-31;5-3(6)1-2-4(7)8/h2-11,21H,12-17H2,1H3,(H,28,33)(H2,29,30,35);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKGQNSDRAHWMHIY-WLHGVMLRSA-N
MW603.63 g/mol
LogP4.18
Rot. Bonds7

About (E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide

(E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide (PubChem CID 159129074) has the molecular formula C31H33N5O8 and a molecular weight of 603.63 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide
PubChem CID159129074
Molecular FormulaC31H33N5O8
Molecular Weight603.63 g/mol
Exact Mass603.23
IUPAC Name(E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(=O)N3CCN4CCC3CC4)o2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H29N5O4.C4H4O4/c1-18(33)28-22-4-2-3-5-23(22)30-27(35)29-20-8-6-19(7-9-20)24-10-11-25(36-24)26(34)32-17-16-31-14-12-21(32)13-15-31;5-3(6)1-2-4(7)8/h2-11,21H,12-17H2,1H3,(H,28,33)(H2,29,30,35);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKGQNSDRAHWMHIY-WLHGVMLRSA-N
XLogP4.18
TPSA181.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.63
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide (CID 159129074) is (E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide is CC(=O)Nc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(=O)N3CCN4CCC3CC4)o2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide?
The InChIKey is KGQNSDRAHWMHIY-WLHGVMLRSA-N. The full InChI is InChI=1S/C27H29N5O4.C4H4O4/c1-18(33)28-22-4-2-3-5-23(22)30-27(35)29-20-8-6-19(7-9-20)24-10-11-25(36-24)26(34)32-17-16-31-14-12-21(32)13-15-31;5-3(6)1-2-4(7)8/h2-11,21H,12-17H2,1H3,(H,28,33)(H2,29,30,35);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide?
(E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide has a molecular weight of 603.63 g/mol, XLogP of 4.18, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[2-[[4-[5-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)furan-2-yl]phenyl]carbamoylamino]phenyl]acetamide is sourced from PubChem (CID 159129074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).