2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide

C35H53N5O6 — CID 160771310

IUPAC2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide
SMILESC=C(C)C(=O)CCCN(CCN(CCN(CCN(CCNC(=O)C(=C)C)C(=O)C(=C)C)C(=O)C(=C)C)C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C35H53N5O6/c1-24(2)30(41)14-13-16-37(32(43)26(5)6)18-20-39(34(45)28(9)10)22-23-40(35(46)29(11)12)21-19-38(33(44)27(7)8)17-15-36-31(42)25(3)4/h1,3,5,7,9,11,13-23H2,2,4,6,8,10,12H3,(H,36,42)
InChIKeyNRHWGEUWIXWKTN-UHFFFAOYSA-N
MW639.84 g/mol
LogP3.22
Rot. Bonds22

About 2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide

2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide (PubChem CID 160771310) has the molecular formula C35H53N5O6 and a molecular weight of 639.84 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide
PubChem CID160771310
Molecular FormulaC35H53N5O6
Molecular Weight639.84 g/mol
Exact Mass639.40
IUPAC Name2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide
SMILESC=C(C)C(=O)CCCN(CCN(CCN(CCN(CCNC(=O)C(=C)C)C(=O)C(=C)C)C(=O)C(=C)C)C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C35H53N5O6/c1-24(2)30(41)14-13-16-37(32(43)26(5)6)18-20-39(34(45)28(9)10)22-23-40(35(46)29(11)12)21-19-38(33(44)27(7)8)17-15-36-31(42)25(3)4/h1,3,5,7,9,11,13-23H2,2,4,6,8,10,12H3,(H,36,42)
InChIKeyNRHWGEUWIXWKTN-UHFFFAOYSA-N
XLogP3.22
TPSA127.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.84
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide (CID 160771310) is 2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide is C=C(C)C(=O)CCCN(CCN(CCN(CCN(CCNC(=O)C(=C)C)C(=O)C(=C)C)C(=O)C(=C)C)C(=O)C(=C)C)C(=O)C(=C)C.
What is the InChIKey of 2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide?
The InChIKey is NRHWGEUWIXWKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N5O6/c1-24(2)30(41)14-13-16-37(32(43)26(5)6)18-20-39(34(45)28(9)10)22-23-40(35(46)29(11)12)21-19-38(33(44)27(7)8)17-15-36-31(42)25(3)4/h1,3,5,7,9,11,13-23H2,2,4,6,8,10,12H3,(H,36,42).
What are the key properties of 2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide?
2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide has a molecular weight of 639.84 g/mol, XLogP of 3.22, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 160771310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).