ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate

C22H37N3O7 — CID 71202514

IUPACethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate
SMILESCCOC(=O)C(c1cn(C)cn1)C(O)CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O7/c1-9-30-18(27)17(15-13-24(8)14-23-15)16(26)11-10-12-25(19(28)31-21(2,3)4)20(29)32-22(5,6)7/h13-14,16-17,26H,9-12H2,1-8H3
InChIKeyVIFBLMQHCJQKJT-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.38
Rot. Bonds8

About ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate

ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate (PubChem CID 71202514) has the molecular formula C22H37N3O7 and a molecular weight of 455.55 g/mol. Its IUPAC name is ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate
PubChem CID71202514
Molecular FormulaC22H37N3O7
Molecular Weight455.55 g/mol
Exact Mass455.26
IUPAC Nameethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate
SMILESCCOC(=O)C(c1cn(C)cn1)C(O)CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O7/c1-9-30-18(27)17(15-13-24(8)14-23-15)16(26)11-10-12-25(19(28)31-21(2,3)4)20(29)32-22(5,6)7/h13-14,16-17,26H,9-12H2,1-8H3
InChIKeyVIFBLMQHCJQKJT-UHFFFAOYSA-N
XLogP3.38
TPSA120.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate?
The IUPAC name of ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate (CID 71202514) is ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate.
What is the SMILES notation for ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate?
The canonical SMILES for ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate is CCOC(=O)C(c1cn(C)cn1)C(O)CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate?
The InChIKey is VIFBLMQHCJQKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O7/c1-9-30-18(27)17(15-13-24(8)14-23-15)16(26)11-10-12-25(19(28)31-21(2,3)4)20(29)32-22(5,6)7/h13-14,16-17,26H,9-12H2,1-8H3.
What are the key properties of ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate?
ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate has a molecular weight of 455.55 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate is sourced from PubChem (CID 71202514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).