[(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

C29H55N3O4 — CID 71749549

IUPAC[(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
SMILESC/C=C/C[C@@H](C)[C@@H](OC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C)C(NC)C(=O)CCCCCCC
InChIInChI=1S/C29H55N3O4/c1-10-12-14-15-16-18-24(33)26(31-9)27(22(7)17-13-11-2)36-29(35)25(21(5)6)32-28(34)23(30-8)19-20(3)4/h11,13,20-23,25-27,30-31H,10,12,14-19H2,1-9H3,(H,32,34)/b13-11+/t22-,23+,25+,26?,27-/m1/s1
InChIKeyWPQBWMHHEXUOHJ-HPJRLRKPSA-N
MW509.78 g/mol
LogP4.79
Rot. Bonds20

About [(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

[(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 (PubChem CID 71749549) has the molecular formula C29H55N3O4 and a molecular weight of 509.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71749549
Molecular FormulaC29H55N3O4
Molecular Weight509.78 g/mol
Exact Mass509.42
IUPAC Name[(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
SMILESC/C=C/C[C@@H](C)[C@@H](OC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C)C(NC)C(=O)CCCCCCC
InChIInChI=1S/C29H55N3O4/c1-10-12-14-15-16-18-24(33)26(31-9)27(22(7)17-13-11-2)36-29(35)25(21(5)6)32-28(34)23(30-8)19-20(3)4/h11,13,20-23,25-27,30-31H,10,12,14-19H2,1-9H3,(H,32,34)/b13-11+/t22-,23+,25+,26?,27-/m1/s1
InChIKeyWPQBWMHHEXUOHJ-HPJRLRKPSA-N
XLogP4.79
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.78
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide
CID 71315121
3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241
[(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
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
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
(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
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
4-amino-2-methyltetradecan-5-one
CID 116553430
(2S)-4-methyl-2-(methylamino)-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxoheptan-2-yl]amino]pentan-2-yl]pentanamide
CID 156566910
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 21122440
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
methyl 2-[[(2S)-2-[[(2S,3R,4R)-3-acetyloxy-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)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate
CID 90887743

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C/C[C@@H](C)[C@@H](OC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C)C(NC)C(=O)CCCCCCC.
What is the InChIKey of [(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?
The InChIKey is WPQBWMHHEXUOHJ-HPJRLRKPSA-N. The full InChI is InChI=1S/C29H55N3O4/c1-10-12-14-15-16-18-24(33)26(31-9)27(22(7)17-13-11-2)36-29(35)25(21(5)6)32-28(34)23(30-8)19-20(3)4/h11,13,20-23,25-27,30-31H,10,12,14-19H2,1-9H3,(H,32,34)/b13-11+/t22-,23+,25+,26?,27-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 509.78 g/mol, XLogP of 4.79, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71749549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).