2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate

C33H56N4O10 — CID 90148329

IUPAC2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC(C)OC(=O)NCC2(C)CC(NC(=O)OC)CC(C)(C)C2)C1
InChIInChI=1S/C33H56N4O10/c1-10-25(38)44-11-12-45-29(42)37-24-14-31(5,6)18-32(7,16-24)20-34-26(39)46-17-22(2)47-27(40)35-21-33(8)15-23(36-28(41)43-9)13-30(3,4)19-33/h10,22-24H,1,11-21H2,2-9H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)
InChIKeyVCMMRCTUDQSYOJ-UHFFFAOYSA-N
MW668.83 g/mol
LogP4.81
Rot. Bonds13

About 2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate

2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate (PubChem CID 90148329) has the molecular formula C33H56N4O10 and a molecular weight of 668.83 g/mol. Its IUPAC name is 2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
PubChem CID90148329
Molecular FormulaC33H56N4O10
Molecular Weight668.83 g/mol
Exact Mass668.40
IUPAC Name2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC(C)OC(=O)NCC2(C)CC(NC(=O)OC)CC(C)(C)C2)C1
InChIInChI=1S/C33H56N4O10/c1-10-25(38)44-11-12-45-29(42)37-24-14-31(5,6)18-32(7,16-24)20-34-26(39)46-17-22(2)47-27(40)35-21-33(8)15-23(36-28(41)43-9)13-30(3,4)19-33/h10,22-24H,1,11-21H2,2-9H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)
InChIKeyVCMMRCTUDQSYOJ-UHFFFAOYSA-N
XLogP4.81
TPSA179.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.83
LogP ≤ 54.81
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate?
The IUPAC name of 2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate (CID 90148329) is 2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC(C)OC(=O)NCC2(C)CC(NC(=O)OC)CC(C)(C)C2)C1.
What is the InChIKey of 2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate?
The InChIKey is VCMMRCTUDQSYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N4O10/c1-10-25(38)44-11-12-45-29(42)37-24-14-31(5,6)18-32(7,16-24)20-34-26(39)46-17-22(2)47-27(40)35-21-33(8)15-23(36-28(41)43-9)13-30(3,4)19-33/h10,22-24H,1,11-21H2,2-9H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42).
What are the key properties of 2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate?
2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate has a molecular weight of 668.83 g/mol, XLogP of 4.81, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate is sourced from PubChem (CID 90148329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).