methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate

C27H46N4O6S — CID 129195716

IUPACmethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCC[C@H](C)C(NC(=O)CCCCCNC)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C27H46N4O6S/c1-9-18(4)24(30-23(33)13-11-10-12-14-28-6)26(34)31(7)21(17(2)3)15-22(37-19(5)32)25-29-20(16-38-25)27(35)36-8/h16-18,21-22,24,28H,9-15H2,1-8H3,(H,30,33)/t18-,21+,22+,24?/m0/s1
InChIKeyGEFKWFAJIODLGU-WFOUUTAVSA-N
MW554.75 g/mol
LogP3.72
Rot. Bonds17

About methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate

methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 129195716) has the molecular formula C27H46N4O6S and a molecular weight of 554.75 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
PubChem CID129195716
Molecular FormulaC27H46N4O6S
Molecular Weight554.75 g/mol
Exact Mass554.31
IUPAC Namemethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCC[C@H](C)C(NC(=O)CCCCCNC)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C27H46N4O6S/c1-9-18(4)24(30-23(33)13-11-10-12-14-28-6)26(34)31(7)21(17(2)3)15-22(37-19(5)32)25-29-20(16-38-25)27(35)36-8/h16-18,21-22,24,28H,9-15H2,1-8H3,(H,30,33)/t18-,21+,22+,24?/m0/s1
InChIKeyGEFKWFAJIODLGU-WFOUUTAVSA-N
XLogP3.72
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.75
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 130374277
methyl 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropylpropanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134490256
[(1R,3R)-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-1-[4-(hydroxycarbamoyl)-1,3-thiazol-2-yl]-4-methylpentyl] acetate
CID 146638039
2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 130343000
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 156516113
(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 130342997
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516151
(2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 146592531
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[4-(1-methylpyrrolidin-2-yl)butanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 130343480
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(4-nitrophenyl)hexanoic acid
CID 126625057
methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate
CID 12991951
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
CID 130246125

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (CID 129195716) is methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is CC[C@H](C)C(NC(=O)CCCCCNC)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)OC)cs1)C(C)C.
What is the InChIKey of methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is GEFKWFAJIODLGU-WFOUUTAVSA-N. The full InChI is InChI=1S/C27H46N4O6S/c1-9-18(4)24(30-23(33)13-11-10-12-14-28-6)26(34)31(7)21(17(2)3)15-22(37-19(5)32)25-29-20(16-38-25)27(35)36-8/h16-18,21-22,24,28H,9-15H2,1-8H3,(H,30,33)/t18-,21+,22+,24?/m0/s1.
What are the key properties of methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 554.75 g/mol, XLogP of 3.72, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 129195716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).