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

C23H30N4O4 — CID 16681842

IUPAC(8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-hexanoyl-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)CCCCC)C3)c1
InChIInChI=1S/C23H30N4O4/c1-3-5-6-11-21(29)27-15-23(14-19(27)22(24)30)13-18(26-31-23)16-9-7-10-17(12-16)25-20(28)8-4-2/h4,7-10,12,19H,3,5-6,11,13-15H2,1-2H3,(H2,24,30)(H,25,28)/b8-4-/t19-,23?/m0/s1
InChIKeyXETOSRAZIGCGML-JYMDFTORSA-N
MW426.52 g/mol
LogP2.73
Rot. Bonds8

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

(8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-hexanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 16681842) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-hexanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-hexanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID16681842
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-hexanoyl-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)CCCCC)C3)c1
InChIInChI=1S/C23H30N4O4/c1-3-5-6-11-21(29)27-15-23(14-19(27)22(24)30)13-18(26-31-23)16-9-7-10-17(12-16)25-20(28)8-4-2/h4,7-10,12,19H,3,5-6,11,13-15H2,1-2H3,(H2,24,30)(H,25,28)/b8-4-/t19-,23?/m0/s1
InChIKeyXETOSRAZIGCGML-JYMDFTORSA-N
XLogP2.73
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-hexanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-hexanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 16681842) is (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-hexanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-hexanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-hexanoyl-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)CCCCC)C3)c1.
What is the InChIKey of (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-hexanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is XETOSRAZIGCGML-JYMDFTORSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-3-5-6-11-21(29)27-15-23(14-19(27)22(24)30)13-18(26-31-23)16-9-7-10-17(12-16)25-20(28)8-4-2/h4,7-10,12,19H,3,5-6,11,13-15H2,1-2H3,(H2,24,30)(H,25,28)/b8-4-/t19-,23?/m0/s1.
What are the key properties of (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-hexanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-hexanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-hexanoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 16681842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).