[(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

C26H47N3O5 — CID 71315114

IUPAC[(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
SMILES[2H]/[13C](=C\C[C@@H](C)C(OC(C)=O)C(C(=O)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C)[13C]([2H])([2H])[2H]
InChIInChI=1S/C26H47N3O5/c1-11-13-14-18(7)24(34-19(8)30)23(21(31)12-2)29(10)26(33)22(17(5)6)28-25(32)20(27-9)15-16(3)4/h11,13,16-18,20,22-24,27H,12,14-15H2,1-10H3,(H,28,32)/b13-11+/t18-,20+,22+,23?,24?/m1/s1/i1+1D3,11+1D
InChIKeyGESIXRFFDCRRMZ-WWQFQIBDSA-N
MW487.69 g/mol
LogP3.10
Rot. Bonds16

About [(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

[(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 (PubChem CID 71315114) has the molecular formula C26H47N3O5 and a molecular weight of 487.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71315114
Molecular FormulaC26H47N3O5
Molecular Weight487.69 g/mol
Exact Mass487.38
IUPAC Name[(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
SMILES[2H]/[13C](=C\C[C@@H](C)C(OC(C)=O)C(C(=O)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C)[13C]([2H])([2H])[2H]
InChIInChI=1S/C26H47N3O5/c1-11-13-14-18(7)24(34-19(8)30)23(21(31)12-2)29(10)26(33)22(17(5)6)28-25(32)20(27-9)15-16(3)4/h11,13,16-18,20,22-24,27H,12,14-15H2,1-10H3,(H,28,32)/b13-11+/t18-,20+,22+,23?,24?/m1/s1/i1+1D3,11+1D
InChIKeyGESIXRFFDCRRMZ-WWQFQIBDSA-N
XLogP3.10
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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
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 2-[[(2S)-2-[[(E,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 88979347
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
(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
[(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
(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide
CID 71315121
tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate
CID 171514190
3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241
2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetic acid;methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate
CID 159617991
(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5R,8S)-8-[[(2S)-2-[[(2S,5R)-2-[(2S)-1-methoxypropan-2-yl]-5-(methylamino)-8-[methyl(phenylmethoxycarbonyl)amino]-4-oxooctanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5,10-trimethyl-4,7-dioxoundecanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid
CID 158709484
(2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;methane;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-hydroxy-4-methyl-2-(methylamino)pentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate;methyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoate
CID 158925395

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [2H]/[13C](=C\C[C@@H](C)C(OC(C)=O)C(C(=O)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C)[13C]([2H])([2H])[2H].
What is the InChIKey of [(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?
The InChIKey is GESIXRFFDCRRMZ-WWQFQIBDSA-N. The full InChI is InChI=1S/C26H47N3O5/c1-11-13-14-18(7)24(34-19(8)30)23(21(31)12-2)29(10)26(33)22(17(5)6)28-25(32)20(27-9)15-16(3)4/h11,13,16-18,20,22-24,27H,12,14-15H2,1-10H3,(H,28,32)/b13-11+/t18-,20+,22+,23?,24?/m1/s1/i1+1D3,11+1D.
What are the key properties of [(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?
[(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 has a molecular weight of 487.69 g/mol, XLogP of 3.10, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71315114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).