(E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid

C29H38ClN3O6S2 — CID 154615004

IUPAC(E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid
SMILESCN(CCOC(=O)NCCOCCOCCCCCCCl)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)O)cc1C2(C)C
InChIInChI=1S/C29H38ClN3O6S2/c1-29(2)22-17-21(16-20(19-31)27(34)35)40-25(22)26-23(29)18-24(41-26)33(3)10-13-39-28(36)32-9-12-38-15-14-37-11-7-5-4-6-8-30/h16-18H,4-15H2,1-3H3,(H,32,36)(H,34,35)/b20-16+
InChIKeyFBIAWBAKZTXOAV-CAPFRKAQSA-N
MW624.23 g/mol
LogP6.10
Rot. Bonds18

About (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid

(E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid (PubChem CID 154615004) has the molecular formula C29H38ClN3O6S2 and a molecular weight of 624.23 g/mol. Its IUPAC name is (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid
PubChem CID154615004
Molecular FormulaC29H38ClN3O6S2
Molecular Weight624.23 g/mol
Exact Mass623.19
IUPAC Name(E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid
SMILESCN(CCOC(=O)NCCOCCOCCCCCCCl)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)O)cc1C2(C)C
InChIInChI=1S/C29H38ClN3O6S2/c1-29(2)22-17-21(16-20(19-31)27(34)35)40-25(22)26-23(29)18-24(41-26)33(3)10-13-39-28(36)32-9-12-38-15-14-37-11-7-5-4-6-8-30/h16-18H,4-15H2,1-3H3,(H,32,36)(H,34,35)/b20-16+
InChIKeyFBIAWBAKZTXOAV-CAPFRKAQSA-N
XLogP6.10
TPSA121.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.23
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid (CID 154615004) is (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid is CN(CCOC(=O)NCCOCCOCCCCCCCl)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)O)cc1C2(C)C.
What is the InChIKey of (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is FBIAWBAKZTXOAV-CAPFRKAQSA-N. The full InChI is InChI=1S/C29H38ClN3O6S2/c1-29(2)22-17-21(16-20(19-31)27(34)35)40-25(22)26-23(29)18-24(41-26)33(3)10-13-39-28(36)32-9-12-38-15-14-37-11-7-5-4-6-8-30/h16-18H,4-15H2,1-3H3,(H,32,36)(H,34,35)/b20-16+.
What are the key properties of (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 624.23 g/mol, XLogP of 6.10, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 154615004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).