[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate

C30H52N4O6S — CID 155014305

IUPAC[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C)cs1)C(C)C
InChIInChI=1S/C30H52N4O6S/c1-14-19(6)24(32-26(36)25(18(4)5)34(13)29(38)40-30(9,10)11)28(37)33(12)22(17(2)3)15-23(39-21(8)35)27-31-20(7)16-41-27/h16-19,22-25H,14-15H2,1-13H3,(H,32,36)/t19-,22+,23+,24-,25+/m0/s1
InChIKeyHVHBYMJPBTWCFR-WQPRPRDESA-N
MW596.84 g/mol
LogP5.35
Rot. Bonds13

About [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate

[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate (PubChem CID 155014305) has the molecular formula C30H52N4O6S and a molecular weight of 596.84 g/mol. Its IUPAC name is [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate
PubChem CID155014305
Molecular FormulaC30H52N4O6S
Molecular Weight596.84 g/mol
Exact Mass596.36
IUPAC Name[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C)cs1)C(C)C
InChIInChI=1S/C30H52N4O6S/c1-14-19(6)24(32-26(36)25(18(4)5)34(13)29(38)40-30(9,10)11)28(37)33(12)22(17(2)3)15-23(39-21(8)35)27-31-20(7)16-41-27/h16-19,22-25H,14-15H2,1-13H3,(H,32,36)/t19-,22+,23+,24-,25+/m0/s1
InChIKeyHVHBYMJPBTWCFR-WQPRPRDESA-N
XLogP5.35
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.84
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate with MolForge

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Related Compounds

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 137360357
(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 130343299
[(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)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 130374277
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949473
(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
2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 157355167
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
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
[(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
CID 175865111
2-[(1R,3S)-1-acetyloxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 130374370
ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 137361153

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate?
The IUPAC name of [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate (CID 155014305) is [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate.
What is the SMILES notation for [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate?
The canonical SMILES for [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate is CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C)cs1)C(C)C.
What is the InChIKey of [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate?
The InChIKey is HVHBYMJPBTWCFR-WQPRPRDESA-N. The full InChI is InChI=1S/C30H52N4O6S/c1-14-19(6)24(32-26(36)25(18(4)5)34(13)29(38)40-30(9,10)11)28(37)33(12)22(17(2)3)15-23(39-21(8)35)27-31-20(7)16-41-27/h16-19,22-25H,14-15H2,1-13H3,(H,32,36)/t19-,22+,23+,24-,25+/m0/s1.
What are the key properties of [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate?
[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate has a molecular weight of 596.84 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate is sourced from PubChem (CID 155014305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).