2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C27H40N2O9S2 — CID 89197680

About 2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 89197680) has the molecular formula C27H40N2O9S2 and a molecular weight of 600.76 g/mol. Its IUPAC name is 2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 89197680
• Molecular Formula: C27H40N2O9S2
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.22
• IUPAC Name: 2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=C1CSCC(CC(=O)C(C)(COC(=O)NCCOC(=O)C(=C)C)COC(=O)NCCOC(=O)C(=C)C)CSC1
• InChI: InChI=1S/C27H40N2O9S2/c1-18(2)23(31)35-9-7-28-25(33)37-16-27(6,17-38-26(34)29-8-10-36-24(32)19(3)4)22(30)11-21-14-39-12-20(5)13-40-15-21/h21H,1,3,5,7-17H2,2,4,6H3,(H,28,33)(H,29,34)
• InChIKey: BHEBJBKFWPIYCE-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 146.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 89197680) is 2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate is C=C1CSCC(CC(=O)C(C)(COC(=O)NCCOC(=O)C(=C)C)COC(=O)NCCOC(=O)C(=C)C)CSC1.

What is the InChIKey of 2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is BHEBJBKFWPIYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O9S2/c1-18(2)23(31)35-9-7-28-25(33)37-16-27(6,17-38-26(34)29-8-10-36-24(32)19(3)4)22(30)11-21-14-39-12-20(5)13-40-15-21/h21H,1,3,5,7-17H2,2,4,6H3,(H,28,33)(H,29,34).

What are the key properties of 2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 600.76 g/mol, XLogP of 3.30, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methyl-4-(7-methylidene-1,5-dithiocan-3-yl)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-3-oxobutoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89197680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).