(8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C22H26N4O4 — CID 16681934

IUPAC(8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESC/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1
InChIInChI=1S/C22H26N4O4/c1-4-7-19(27)24-16-9-6-8-15(10-16)17-11-22(30-25-17)12-18(20(23)28)26(13-22)21(29)14(3)5-2/h4-10,18H,11-13H2,1-3H3,(H2,23,28)(H,24,27)/b7-4+,14-5+/t18-,22?/m0/s1
InChIKeyWMLSUDJRWSISOE-JRCHEMKNSA-N
MW410.47 g/mol
LogP2.12
Rot. Bonds5

About (8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 16681934) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID16681934
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name(8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESC/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1
InChIInChI=1S/C22H26N4O4/c1-4-7-19(27)24-16-9-6-8-15(10-16)17-11-22(30-25-17)12-18(20(23)28)26(13-22)21(29)14(3)5-2/h4-10,18H,11-13H2,1-3H3,(H2,23,28)(H,24,27)/b7-4+,14-5+/t18-,22?/m0/s1
InChIKeyWMLSUDJRWSISOE-JRCHEMKNSA-N
XLogP2.12
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 16681934) is (8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1.
What is the InChIKey of (8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is WMLSUDJRWSISOE-JRCHEMKNSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-4-7-19(27)24-16-9-6-8-15(10-16)17-11-22(30-25-17)12-18(20(23)28)26(13-22)21(29)14(3)5-2/h4-10,18H,11-13H2,1-3H3,(H2,23,28)(H,24,27)/b7-4+,14-5+/t18-,22?/m0/s1.
What are the key properties of (8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 16681934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).