[ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate

C25H38N2O8 — CID 54003187

IUPAC[ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate
SMILESC=CC(=O)ON(OCC)C(=O)C1(CC2(C(=O)N(OCC)OC(=O)C=C)CCCCC2)CCCCC1
InChIInChI=1S/C25H38N2O8/c1-5-20(28)34-26(32-7-3)22(30)24(15-11-9-12-16-24)19-25(17-13-10-14-18-25)23(31)27(33-8-4)35-21(29)6-2/h5-6H,1-2,7-19H2,3-4H3
InChIKeyKNAUPXORSNDETL-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.13
Rot. Bonds10

About [ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate

[ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate (PubChem CID 54003187) has the molecular formula C25H38N2O8 and a molecular weight of 494.59 g/mol. Its IUPAC name is [ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate.

Molecular Properties

Compound Name[ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate
PubChem CID54003187
Molecular FormulaC25H38N2O8
Molecular Weight494.59 g/mol
Exact Mass494.26
IUPAC Name[ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate
SMILESC=CC(=O)ON(OCC)C(=O)C1(CC2(C(=O)N(OCC)OC(=O)C=C)CCCCC2)CCCCC1
InChIInChI=1S/C25H38N2O8/c1-5-20(28)34-26(32-7-3)22(30)24(15-11-9-12-16-24)19-25(17-13-10-14-18-25)23(31)27(33-8-4)35-21(29)6-2/h5-6H,1-2,7-19H2,3-4H3
InChIKeyKNAUPXORSNDETL-UHFFFAOYSA-N
XLogP4.13
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate?
The IUPAC name of [ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate (CID 54003187) is [ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate.
What is the SMILES notation for [ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate?
The canonical SMILES for [ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate is C=CC(=O)ON(OCC)C(=O)C1(CC2(C(=O)N(OCC)OC(=O)C=C)CCCCC2)CCCCC1.
What is the InChIKey of [ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate?
The InChIKey is KNAUPXORSNDETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O8/c1-5-20(28)34-26(32-7-3)22(30)24(15-11-9-12-16-24)19-25(17-13-10-14-18-25)23(31)27(33-8-4)35-21(29)6-2/h5-6H,1-2,7-19H2,3-4H3.
What are the key properties of [ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate?
[ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate has a molecular weight of 494.59 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate is sourced from PubChem (CID 54003187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).