2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate

C35H53N3O11 — CID 20652668

IUPAC2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(C(=O)C(=O)C(=O)NC2CC(C)(C)CC(C)(NC(=O)OCCOC(=O)C(=C)C)C2)C1
InChIInChI=1S/C35H53N3O11/c1-21(2)28(42)46-11-13-48-30(44)37-23-15-32(5,6)19-34(9,17-23)26(40)25(39)27(41)36-24-16-33(7,8)20-35(10,18-24)38-31(45)49-14-12-47-29(43)22(3)4/h23-24H,1,3,11-20H2,2,4-10H3,(H,36,41)(H,37,44)(H,38,45)
InChIKeyQLKGUHSPIVNTTN-UHFFFAOYSA-N
MW691.82 g/mol
LogP3.85
Rot. Bonds14

About 2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate

2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 20652668) has the molecular formula C35H53N3O11 and a molecular weight of 691.82 g/mol. Its IUPAC name is 2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID20652668
Molecular FormulaC35H53N3O11
Molecular Weight691.82 g/mol
Exact Mass691.37
IUPAC Name2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(C(=O)C(=O)C(=O)NC2CC(C)(C)CC(C)(NC(=O)OCCOC(=O)C(=C)C)C2)C1
InChIInChI=1S/C35H53N3O11/c1-21(2)28(42)46-11-13-48-30(44)37-23-15-32(5,6)19-34(9,17-23)26(40)25(39)27(41)36-24-16-33(7,8)20-35(10,18-24)38-31(45)49-14-12-47-29(43)22(3)4/h23-24H,1,3,11-20H2,2,4-10H3,(H,36,41)(H,37,44)(H,38,45)
InChIKeyQLKGUHSPIVNTTN-UHFFFAOYSA-N
XLogP3.85
TPSA192.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.82
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065445
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
2-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 146238395
2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177174361
2-[[1,3,3-trimethyl-5-(propan-2-yloxycarbonylamino)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 153361076
2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 89121059
2-[[3-[[[6,8-dioxo-13-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]tridecoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065449
2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 59089595
dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium
CID 102492920
ethyl N-[3,3,5-trimethyl-5-(2-methylpropanoylamino)cyclohexyl]carbamate
CID 134386123
2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658969
2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 101400793

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate (CID 20652668) is 2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(C(=O)C(=O)C(=O)NC2CC(C)(C)CC(C)(NC(=O)OCCOC(=O)C(=C)C)C2)C1.
What is the InChIKey of 2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is QLKGUHSPIVNTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N3O11/c1-21(2)28(42)46-11-13-48-30(44)37-23-15-32(5,6)19-34(9,17-23)26(40)25(39)27(41)36-24-16-33(7,8)20-35(10,18-24)38-31(45)49-14-12-47-29(43)22(3)4/h23-24H,1,3,11-20H2,2,4-10H3,(H,36,41)(H,37,44)(H,38,45).
What are the key properties of 2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 691.82 g/mol, XLogP of 3.85, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 20652668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).