2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide

C68H119N13O11 — CID 123984327

IUPAC2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide
SMILESCC=CCC(C)C1OC(C)C(N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)CC(NC(=O)C(C(C)CN(C)Cc2cccnc2)N(C)C(=O)CC)C(C)C)C(=O)N(C)C1C(=O)NC(CC)C(=O)NC
InChIInChI=1S/C68H119N13O11/c1-25-28-30-44(12)59-58(64(87)73-50(26-2)61(84)69-17)81(24)68(91)57(48(16)92-59)80(23)67(90)54(35-42(8)9)78(21)66(89)53(34-41(6)7)77(20)65(88)47(15)72-60(83)46(14)71-62(85)52(33-40(4)5)76(19)39-51(43(10)11)74-63(86)56(79(22)55(82)27-3)45(13)37-75(18)38-49-31-29-32-70-36-49/h25,28-29,31-32,36,40-48,50-54,56-59H,26-27,30,33-35,37-39H2,1-24H3,(H,69,84)(H,71,85)(H,72,83)(H,73,87)(H,74,86)
InChIKeyQSYMFBCHXDXPAD-UHFFFAOYSA-N
MW1294.78 g/mol
LogP4.31
Rot. Bonds36

About 2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide

2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide (PubChem CID 123984327) has the molecular formula C68H119N13O11 and a molecular weight of 1294.78 g/mol. Its IUPAC name is 2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide.

Molecular Properties

Compound Name2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide
PubChem CID123984327
Molecular FormulaC68H119N13O11
Molecular Weight1294.78 g/mol
Exact Mass1293.92
IUPAC Name2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide
SMILESCC=CCC(C)C1OC(C)C(N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)CC(NC(=O)C(C(C)CN(C)Cc2cccnc2)N(C)C(=O)CC)C(C)C)C(=O)N(C)C1C(=O)NC(CC)C(=O)NC
InChIInChI=1S/C68H119N13O11/c1-25-28-30-44(12)59-58(64(87)73-50(26-2)61(84)69-17)81(24)68(91)57(48(16)92-59)80(23)67(90)54(35-42(8)9)78(21)66(89)53(34-41(6)7)77(20)65(88)47(15)72-60(83)46(14)71-62(85)52(33-40(4)5)76(19)39-51(43(10)11)74-63(86)56(79(22)55(82)27-3)45(13)37-75(18)38-49-31-29-32-70-36-49/h25,28-29,31-32,36,40-48,50-54,56-59H,26-27,30,33-35,37-39H2,1-24H3,(H,69,84)(H,71,85)(H,72,83)(H,73,87)(H,74,86)
InChIKeyQSYMFBCHXDXPAD-UHFFFAOYSA-N
XLogP4.31
TPSA275.65 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001294.78
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide?
The IUPAC name of 2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide (CID 123984327) is 2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide.
What is the SMILES notation for 2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide?
The canonical SMILES for 2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide is CC=CCC(C)C1OC(C)C(N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)CC(NC(=O)C(C(C)CN(C)Cc2cccnc2)N(C)C(=O)CC)C(C)C)C(=O)N(C)C1C(=O)NC(CC)C(=O)NC.
What is the InChIKey of 2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide?
The InChIKey is QSYMFBCHXDXPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H119N13O11/c1-25-28-30-44(12)59-58(64(87)73-50(26-2)61(84)69-17)81(24)68(91)57(48(16)92-59)80(23)67(90)54(35-42(8)9)78(21)66(89)53(34-41(6)7)77(20)65(88)47(15)72-60(83)46(14)71-62(85)52(33-40(4)5)76(19)39-51(43(10)11)74-63(86)56(79(22)55(82)27-3)45(13)37-75(18)38-49-31-29-32-70-36-49/h25,28-29,31-32,36,40-48,50-54,56-59H,26-27,30,33-35,37-39H2,1-24H3,(H,69,84)(H,71,85)(H,72,83)(H,73,87)(H,74,86).
What are the key properties of 2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide?
2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide has a molecular weight of 1294.78 g/mol, XLogP of 4.31, 36 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-4-en-2-yl-4,7-dimethyl-N-[1-(methylamino)-1-oxobutan-2-yl]-6-[methyl-[4-methyl-2-[methyl-[4-methyl-2-[methyl-[2-[2-[[4-methyl-2-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(propanoyl)amino]-4-[methyl(pyridin-3-ylmethyl)amino]butanoyl]amino]butyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxo-1,4-oxazepane-3-carboxamide is sourced from PubChem (CID 123984327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).