2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate

C40H60N4O12S2 — CID 89183581

IUPAC2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(CC(CSCCC(=O)NCCOC(=O)C(=C)C)C(=O)NCCOC(=O)C(=C)C)CC(CSCCC(=O)NCCOC(=O)C(=C)C)C(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C40H60N4O12S2/c1-26(2)37(49)53-16-12-41-33(45)10-20-57-24-31(35(47)43-14-18-55-39(51)28(5)6)22-30(9)23-32(36(48)44-15-19-56-40(52)29(7)8)25-58-21-11-34(46)42-13-17-54-38(50)27(3)4/h31-32H,1,3,5,7,9-25H2,2,4,6,8H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48)
InChIKeyDRHZPRAJGWULJH-UHFFFAOYSA-N
MW853.07 g/mol
LogP2.74
Rot. Bonds32

About 2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate

2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate (PubChem CID 89183581) has the molecular formula C40H60N4O12S2 and a molecular weight of 853.07 g/mol. Its IUPAC name is 2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate
PubChem CID89183581
Molecular FormulaC40H60N4O12S2
Molecular Weight853.07 g/mol
Exact Mass852.36
IUPAC Name2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(CC(CSCCC(=O)NCCOC(=O)C(=C)C)C(=O)NCCOC(=O)C(=C)C)CC(CSCCC(=O)NCCOC(=O)C(=C)C)C(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C40H60N4O12S2/c1-26(2)37(49)53-16-12-41-33(45)10-20-57-24-31(35(47)43-14-18-55-39(51)28(5)6)22-30(9)23-32(36(48)44-15-19-56-40(52)29(7)8)25-58-21-11-34(46)42-13-17-54-38(50)27(3)4/h31-32H,1,3,5,7,9-25H2,2,4,6,8H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48)
InChIKeyDRHZPRAJGWULJH-UHFFFAOYSA-N
XLogP2.74
TPSA221.60 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.07
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze 2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[2-[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propyl]sulfanylethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 89211760
2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate
CID 58875509
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726
2-[[(Z)-octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 132559697
3-(5-aminopentanoylamino)propyl 2-methylprop-2-enoate
CID 118143712
2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59248520
2-(buta-2,3-dienoylamino)ethyl 2-methylprop-2-enoate
CID 134458425
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331
10-[3-(2-methylprop-2-enoyloxy)propylamino]-10-oxodecanoic acid
CID 118143869
8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid
CID 118143504
2-(2-methoxybutanoylamino)ethyl 2-methylprop-2-enoate
CID 166937691

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate (CID 89183581) is 2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate is C=C(CC(CSCCC(=O)NCCOC(=O)C(=C)C)C(=O)NCCOC(=O)C(=C)C)CC(CSCCC(=O)NCCOC(=O)C(=C)C)C(=O)NCCOC(=O)C(=C)C.
What is the InChIKey of 2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is DRHZPRAJGWULJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N4O12S2/c1-26(2)37(49)53-16-12-41-33(45)10-20-57-24-31(35(47)43-14-18-55-39(51)28(5)6)22-30(9)23-32(36(48)44-15-19-56-40(52)29(7)8)25-58-21-11-34(46)42-13-17-54-38(50)27(3)4/h31-32H,1,3,5,7,9-25H2,2,4,6,8H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48).
What are the key properties of 2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate?
2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 853.07 g/mol, XLogP of 2.74, 32 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89183581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).