(8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C22H25N5O5 — CID 16681839

IUPAC(8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-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@H]2CCC(=O)N2)C3)c1
InChIInChI=1S/C22H25N5O5/c1-12(2)20(30)24-14-5-3-4-13(8-14)16-9-22(32-26-16)10-17(19(23)29)27(11-22)21(31)15-6-7-18(28)25-15/h3-5,8,15,17H,1,6-7,9-11H2,2H3,(H2,23,29)(H,24,30)(H,25,28)/t15-,17+,22?/m1/s1
InChIKeyCJAYLWPHCVWFTG-QQROTITISA-N
MW439.47 g/mol
LogP0.43
Rot. Bonds5

About (8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 16681839) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is (8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID16681839
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name(8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-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@H]2CCC(=O)N2)C3)c1
InChIInChI=1S/C22H25N5O5/c1-12(2)20(30)24-14-5-3-4-13(8-14)16-9-22(32-26-16)10-17(19(23)29)27(11-22)21(31)15-6-7-18(28)25-15/h3-5,8,15,17H,1,6-7,9-11H2,2H3,(H2,23,29)(H,24,30)(H,25,28)/t15-,17+,22?/m1/s1
InChIKeyCJAYLWPHCVWFTG-QQROTITISA-N
XLogP0.43
TPSA143.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 16681839) is (8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-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@H]2CCC(=O)N2)C3)c1.
What is the InChIKey of (8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is CJAYLWPHCVWFTG-QQROTITISA-N. The full InChI is InChI=1S/C22H25N5O5/c1-12(2)20(30)24-14-5-3-4-13(8-14)16-9-22(32-26-16)10-17(19(23)29)27(11-22)21(31)15-6-7-18(28)25-15/h3-5,8,15,17H,1,6-7,9-11H2,2H3,(H2,23,29)(H,24,30)(H,25,28)/t15-,17+,22?/m1/s1.
What are the key properties of (8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-[3-(2-methylprop-2-enoylamino)phenyl]-7-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 16681839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).