4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid

C22H25N3O7 — CID 67564422

IUPAC4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
SMILESC=C1[C@@H](NC(=O)CCC(=O)O)CCc2cccc3c2N1[C@H](C(=O)N[C@H]1CC(=O)OC1O)C3
InChIInChI=1S/C22H25N3O7/c1-11-14(23-17(26)7-8-18(27)28)6-5-12-3-2-4-13-9-16(25(11)20(12)13)21(30)24-15-10-19(29)32-22(15)31/h2-4,14-16,22,31H,1,5-10H2,(H,23,26)(H,24,30)(H,27,28)/t14-,15-,16-,22?/m0/s1
InChIKeySGHUSGDRIILKIL-HTLQFBSUSA-N
MW443.46 g/mol
LogP-0.02
Rot. Bonds6

About 4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid

4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid (PubChem CID 67564422) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
PubChem CID67564422
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Name4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
SMILESC=C1[C@@H](NC(=O)CCC(=O)O)CCc2cccc3c2N1[C@H](C(=O)N[C@H]1CC(=O)OC1O)C3
InChIInChI=1S/C22H25N3O7/c1-11-14(23-17(26)7-8-18(27)28)6-5-12-3-2-4-13-9-16(25(11)20(12)13)21(30)24-15-10-19(29)32-22(15)31/h2-4,14-16,22,31H,1,5-10H2,(H,23,26)(H,24,30)(H,27,28)/t14-,15-,16-,22?/m0/s1
InChIKeySGHUSGDRIILKIL-HTLQFBSUSA-N
XLogP-0.02
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid (CID 67564422) is 4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid is C=C1[C@@H](NC(=O)CCC(=O)O)CCc2cccc3c2N1[C@H](C(=O)N[C@H]1CC(=O)OC1O)C3.
What is the InChIKey of 4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid?
The InChIKey is SGHUSGDRIILKIL-HTLQFBSUSA-N. The full InChI is InChI=1S/C22H25N3O7/c1-11-14(23-17(26)7-8-18(27)28)6-5-12-3-2-4-13-9-16(25(11)20(12)13)21(30)24-15-10-19(29)32-22(15)31/h2-4,14-16,22,31H,1,5-10H2,(H,23,26)(H,24,30)(H,27,28)/t14-,15-,16-,22?/m0/s1.
What are the key properties of 4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid?
4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid has a molecular weight of 443.46 g/mol, XLogP of -0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67564422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).