2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate

C27H50N4O9 — CID 146719834

IUPAC2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate
SMILESCC(C)(C)CCCCNC(=O)OCC(C)(CO)C(=O)OCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H50N4O9/c1-24(2,3)13-11-12-14-29-21(34)38-18-27(10,17-32)19(33)37-16-15-28-20(30-22(35)39-25(4,5)6)31-23(36)40-26(7,8)9/h32H,11-18H2,1-10H3,(H,29,34)(H2,28,30,31,35,36)
InChIKeyRERPYCUYBGTYSA-UHFFFAOYSA-N
MW574.72 g/mol
LogP3.88
Rot. Bonds11

About 2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate

2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate (PubChem CID 146719834) has the molecular formula C27H50N4O9 and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate
PubChem CID146719834
Molecular FormulaC27H50N4O9
Molecular Weight574.72 g/mol
Exact Mass574.36
IUPAC Name2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate
SMILESCC(C)(C)CCCCNC(=O)OCC(C)(CO)C(=O)OCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H50N4O9/c1-24(2,3)13-11-12-14-29-21(34)38-18-27(10,17-32)19(33)37-16-15-28-20(30-22(35)39-25(4,5)6)31-23(36)40-26(7,8)9/h32H,11-18H2,1-10H3,(H,29,34)(H2,28,30,31,35,36)
InChIKeyRERPYCUYBGTYSA-UHFFFAOYSA-N
XLogP3.88
TPSA173.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate 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 2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate?
The IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate (CID 146719834) is 2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for 2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate?
The canonical SMILES for 2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate is CC(C)(C)CCCCNC(=O)OCC(C)(CO)C(=O)OCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate?
The InChIKey is RERPYCUYBGTYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N4O9/c1-24(2,3)13-11-12-14-29-21(34)38-18-27(10,17-32)19(33)37-16-15-28-20(30-22(35)39-25(4,5)6)31-23(36)40-26(7,8)9/h32H,11-18H2,1-10H3,(H,29,34)(H2,28,30,31,35,36).
What are the key properties of 2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate?
2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate has a molecular weight of 574.72 g/mol, XLogP of 3.88, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-(5,5-dimethylhexylcarbamoyloxymethyl)-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 146719834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).