[(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

C30H39F3N4O6S2 — CID 130343381

IUPAC[(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
SMILESC#CC(CC)CC(=O)N(C)[C@H](CC(OC(C)=O)c1nc(C(=O)N[C@H](CNS(=O)(=O)C(F)(F)F)Cc2ccccc2)cs1)C(C)C
InChIInChI=1S/C30H39F3N4O6S2/c1-7-21(8-2)15-27(39)37(6)25(19(3)4)16-26(43-20(5)38)29-36-24(18-44-29)28(40)35-23(14-22-12-10-9-11-13-22)17-34-45(41,42)30(31,32)33/h1,9-13,18-19,21,23,25-26,34H,8,14-17H2,2-6H3,(H,35,40)/t21?,23-,25+,26?/m0/s1
InChIKeyRUEIGKFXBUBDDW-HWGNCLONSA-N
MW672.79 g/mol
LogP4.45
Rot. Bonds16

About [(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

[(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (PubChem CID 130343381) has the molecular formula C30H39F3N4O6S2 and a molecular weight of 672.79 g/mol. Its IUPAC name is [(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

Molecular Properties

Compound Name[(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
PubChem CID130343381
Molecular FormulaC30H39F3N4O6S2
Molecular Weight672.79 g/mol
Exact Mass672.23
IUPAC Name[(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
SMILESC#CC(CC)CC(=O)N(C)[C@H](CC(OC(C)=O)c1nc(C(=O)N[C@H](CNS(=O)(=O)C(F)(F)F)Cc2ccccc2)cs1)C(C)C
InChIInChI=1S/C30H39F3N4O6S2/c1-7-21(8-2)15-27(39)37(6)25(19(3)4)16-26(43-20(5)38)29-36-24(18-44-29)28(40)35-23(14-22-12-10-9-11-13-22)17-34-45(41,42)30(31,32)33/h1,9-13,18-19,21,23,25-26,34H,8,14-17H2,2-6H3,(H,35,40)/t21?,23-,25+,26?/m0/s1
InChIKeyRUEIGKFXBUBDDW-HWGNCLONSA-N
XLogP4.45
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.79
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138725176
methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 134493791
[(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 130343502
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 130343267
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-aminobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 158558891
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118447359
methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate
CID 145146380
methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
CID 122521843
[(1R,3R)-1-[4-[[(2R,4S)-5-hydroxy-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate
CID 158886763
[4-methyl-3-[methyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[(4-methyl-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 161155097
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516317
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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The IUPAC name of [(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (CID 130343381) is [(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.
What is the SMILES notation for [(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The canonical SMILES for [(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is C#CC(CC)CC(=O)N(C)[C@H](CC(OC(C)=O)c1nc(C(=O)N[C@H](CNS(=O)(=O)C(F)(F)F)Cc2ccccc2)cs1)C(C)C.
What is the InChIKey of [(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The InChIKey is RUEIGKFXBUBDDW-HWGNCLONSA-N. The full InChI is InChI=1S/C30H39F3N4O6S2/c1-7-21(8-2)15-27(39)37(6)25(19(3)4)16-26(43-20(5)38)29-36-24(18-44-29)28(40)35-23(14-22-12-10-9-11-13-22)17-34-45(41,42)30(31,32)33/h1,9-13,18-19,21,23,25-26,34H,8,14-17H2,2-6H3,(H,35,40)/t21?,23-,25+,26?/m0/s1.
What are the key properties of [(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
[(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate has a molecular weight of 672.79 g/mol, XLogP of 4.45, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is sourced from PubChem (CID 130343381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).