methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate

C20H26N2O6 — CID 134422433

IUPACmethyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)NC2c3ccccc32)CC1
InChIInChI=1S/C20H26N2O6/c1-28-20(27)12-8-6-11(7-9-12)10-21-18(25)16(23)17(24)19(26)22-15-13-4-2-3-5-14(13)15/h2-5,11-12,15-17,23-24H,6-10H2,1H3,(H,21,25)(H,22,26)/t11?,12?,16-,17-/m1/s1
InChIKeyXLBIEZGEVCJCEX-FIMMUYGNSA-N
MW390.44 g/mol
LogP0.02
Rot. Bonds7

About methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 134422433) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID134422433
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Namemethyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)NC2c3ccccc32)CC1
InChIInChI=1S/C20H26N2O6/c1-28-20(27)12-8-6-11(7-9-12)10-21-18(25)16(23)17(24)19(26)22-15-13-4-2-3-5-14(13)15/h2-5,11-12,15-17,23-24H,6-10H2,1H3,(H,21,25)(H,22,26)/t11?,12?,16-,17-/m1/s1
InChIKeyXLBIEZGEVCJCEX-FIMMUYGNSA-N
XLogP0.02
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate (CID 134422433) is methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)NC2c3ccccc32)CC1.
What is the InChIKey of methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is XLBIEZGEVCJCEX-FIMMUYGNSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-28-20(27)12-8-6-11(7-9-12)10-21-18(25)16(23)17(24)19(26)22-15-13-4-2-3-5-14(13)15/h2-5,11-12,15-17,23-24H,6-10H2,1H3,(H,21,25)(H,22,26)/t11?,12?,16-,17-/m1/s1.
What are the key properties of methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 134422433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).