(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C20H24N4O4S — CID 67495965

IUPAC(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)n1
InChIInChI=1S/C20H24N4O4S/c1-10(25)13-9-29-15(24-13)8-23-19(28)17-12-3-2-11(20(12)5-6-20)16(17)18(27)22-7-4-14(21)26/h2-3,9,11-12,16-17H,4-8H2,1H3,(H2,21,26)(H,22,27)(H,23,28)/t11-,12+,16-,17-/m1/s1
InChIKeyQBVHUCALFFTFFK-CZAMWMTLSA-N
MW416.50 g/mol
LogP0.78
Rot. Bonds8

About (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495965) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495965
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)n1
InChIInChI=1S/C20H24N4O4S/c1-10(25)13-9-29-15(24-13)8-23-19(28)17-12-3-2-11(20(12)5-6-20)16(17)18(27)22-7-4-14(21)26/h2-3,9,11-12,16-17H,4-8H2,1H3,(H2,21,26)(H,22,27)(H,23,28)/t11-,12+,16-,17-/m1/s1
InChIKeyQBVHUCALFFTFFK-CZAMWMTLSA-N
XLogP0.78
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495965) is (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)n1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is QBVHUCALFFTFFK-CZAMWMTLSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-10(25)13-9-29-15(24-13)8-23-19(28)17-12-3-2-11(20(12)5-6-20)16(17)18(27)22-7-4-14(21)26/h2-3,9,11-12,16-17H,4-8H2,1H3,(H2,21,26)(H,22,27)(H,23,28)/t11-,12+,16-,17-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 416.50 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-(3-amino-3-oxopropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).