butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione

C36H72N4O5 — CID 71315131

IUPACbutane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione
SMILESCCCC.CCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C.[2H]/C(=C\C[C@@H](C)[C@@H](O)C(C(=O)C(=O)[C@@H](NC)C(C)C)N(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C17H32N2O3.C15H30N2O2.C4H10/c1-8-9-10-12(4)15(20)14(19(6)7)17(22)16(21)13(18-5)11(2)3;1-7-8-13(18)14(11(4)5)17-15(19)12(16-6)9-10(2)3;1-3-4-2/h8-9,11-15,18,20H,10H2,1-7H3;10-12,14,16H,7-9H2,1-6H3,(H,17,19);3-4H2,1-2H3/b9-8+;;/t12-,13+,14?,15-;12-,14-;/m10./s1/i1D3,8D;;
InChIKeyFDUWKYSKEFIMQZ-CIRIBTDESA-N
MW645.02 g/mol
LogP5.20
Rot. Bonds21

About butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione

butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione (PubChem CID 71315131) has the molecular formula C36H72N4O5 and a molecular weight of 645.02 g/mol. Its IUPAC name is butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione.

Molecular Properties

Compound Namebutane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione
PubChem CID71315131
Molecular FormulaC36H72N4O5
Molecular Weight645.02 g/mol
Exact Mass644.58
IUPAC Namebutane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione
SMILESCCCC.CCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C.[2H]/C(=C\C[C@@H](C)[C@@H](O)C(C(=O)C(=O)[C@@H](NC)C(C)C)N(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C17H32N2O3.C15H30N2O2.C4H10/c1-8-9-10-12(4)15(20)14(19(6)7)17(22)16(21)13(18-5)11(2)3;1-7-8-13(18)14(11(4)5)17-15(19)12(16-6)9-10(2)3;1-3-4-2/h8-9,11-15,18,20H,10H2,1-7H3;10-12,14,16H,7-9H2,1-6H3,(H,17,19);3-4H2,1-2H3/b9-8+;;/t12-,13+,14?,15-;12-,14-;/m10./s1/i1D3,8D;;
InChIKeyFDUWKYSKEFIMQZ-CIRIBTDESA-N
XLogP5.20
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.02
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione with MolForge

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Related Compounds

(E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide
CID 71315123
(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide
CID 71315121
(E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione
CID 71315130
[(E,6R)-9,10,10,10-tetradeuterio-6-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-3-oxo(9,10-13C2)dec-8-en-5-yl] acetate
CID 71315114
ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one
CID 158517713
[(E,5R,6R)-5-methyl-7-(methylamino)-8-oxopentadec-2-en-6-yl] (2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
CID 71749549
(E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one
CID 58922339
3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241
(3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one
CID 90846585
ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane
CID 131700760
methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate
CID 158945178
(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]-N-(6-methyl-4-oxoheptan-3-yl)oct-6-enamide
CID 160869587

Frequently Asked Questions

What is the IUPAC name of butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione?
The IUPAC name of butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione (CID 71315131) is butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione.
What is the SMILES notation for butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione?
The canonical SMILES for butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione is CCCC.CCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C.[2H]/C(=C\C[C@@H](C)[C@@H](O)C(C(=O)C(=O)[C@@H](NC)C(C)C)N(C)C)C([2H])([2H])[2H].
What is the InChIKey of butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione?
The InChIKey is FDUWKYSKEFIMQZ-CIRIBTDESA-N. The full InChI is InChI=1S/C17H32N2O3.C15H30N2O2.C4H10/c1-8-9-10-12(4)15(20)14(19(6)7)17(22)16(21)13(18-5)11(2)3;1-7-8-13(18)14(11(4)5)17-15(19)12(16-6)9-10(2)3;1-3-4-2/h8-9,11-15,18,20H,10H2,1-7H3;10-12,14,16H,7-9H2,1-6H3,(H,17,19);3-4H2,1-2H3/b9-8+;;/t12-,13+,14?,15-;12-,14-;/m10./s1/i1D3,8D;;.
What are the key properties of butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione?
butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione has a molecular weight of 645.02 g/mol, XLogP of 5.20, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione is sourced from PubChem (CID 71315131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).