[[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide

C40H70IN5O7S — CID 143749161

IUPAC[[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide
SMILESC=C.CCCCC(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCCc2ccccc2)cs1)C(C)C.CNCCCCCC(N)=O.I.[H][H].[H][H]
InChIInChI=1S/C31H45N3O6S.C7H16N2O.C2H4.HI.2H2/c1-7-8-14-28(36)34(20-39-29(37)17-21(2)3)26(22(4)5)18-27(40-23(6)35)31-33-25(19-41-31)30(38)32-16-15-24-12-10-9-11-13-24;1-9-6-4-2-3-5-7(8)10;1-2;;;/h9-13,19,21-22,26-27H,7-8,14-18,20H2,1-6H3,(H,32,38);9H,2-6H2,1H3,(H2,8,10);1-2H2;3*1H/t26-,27-;;;;;/m1...../s1
InChIKeyHRDMZBASGIOBTH-RTNJPOIGSA-N
MW892.00 g/mol
LogP7.86
Rot. Bonds23

About [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide

[[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide (PubChem CID 143749161) has the molecular formula C40H70IN5O7S and a molecular weight of 892.00 g/mol. Its IUPAC name is [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide.

Molecular Properties

Compound Name[[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide
PubChem CID143749161
Molecular FormulaC40H70IN5O7S
Molecular Weight892.00 g/mol
Exact Mass891.40
IUPAC Name[[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide
SMILESC=C.CCCCC(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCCc2ccccc2)cs1)C(C)C.CNCCCCCC(N)=O.I.[H][H].[H][H]
InChIInChI=1S/C31H45N3O6S.C7H16N2O.C2H4.HI.2H2/c1-7-8-14-28(36)34(20-39-29(37)17-21(2)3)26(22(4)5)18-27(40-23(6)35)31-33-25(19-41-31)30(38)32-16-15-24-12-10-9-11-13-24;1-9-6-4-2-3-5-7(8)10;1-2;;;/h9-13,19,21-22,26-27H,7-8,14-18,20H2,1-6H3,(H,32,38);9H,2-6H2,1H3,(H2,8,10);1-2H2;3*1H/t26-,27-;;;;;/m1...../s1
InChIKeyHRDMZBASGIOBTH-RTNJPOIGSA-N
XLogP7.86
TPSA170.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.00
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide with MolForge

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Related Compounds

[[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate
CID 123908394
acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide
CID 145146279
(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
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
4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid
CID 154959336
(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
4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-aminoethylamino)phenyl]-2,2-dimethylpentanoic acid
CID 166909436
6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
CID 145146272
6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 145262629
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
5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 144685327
[(1R,3R)-1-[4-[[(2R)-1-(4-fluorophenyl)-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[pentanoyl(propyl)amino]pentyl] acetate
CID 144894988

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide?
The IUPAC name of [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide (CID 143749161) is [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide.
What is the SMILES notation for [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide?
The canonical SMILES for [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide is C=C.CCCCC(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCCc2ccccc2)cs1)C(C)C.CNCCCCCC(N)=O.I.[H][H].[H][H].
What is the InChIKey of [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide?
The InChIKey is HRDMZBASGIOBTH-RTNJPOIGSA-N. The full InChI is InChI=1S/C31H45N3O6S.C7H16N2O.C2H4.HI.2H2/c1-7-8-14-28(36)34(20-39-29(37)17-21(2)3)26(22(4)5)18-27(40-23(6)35)31-33-25(19-41-31)30(38)32-16-15-24-12-10-9-11-13-24;1-9-6-4-2-3-5-7(8)10;1-2;;;/h9-13,19,21-22,26-27H,7-8,14-18,20H2,1-6H3,(H,32,38);9H,2-6H2,1H3,(H2,8,10);1-2H2;3*1H/t26-,27-;;;;;/m1...../s1.
What are the key properties of [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide?
[[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide has a molecular weight of 892.00 g/mol, XLogP of 7.86, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide is sourced from PubChem (CID 143749161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).