2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid

C27H47N5O5S — CID 146638813

IUPAC2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)[C@@H](C[C@@H](O)c1nc(C(=O)O)cs1)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N1CCN(C)CC1)[C@@H](C)CC
InChIInChI=1S/C27H47N5O5S/c1-9-17(3)20(15-21(33)23-28-19(16-38-23)25(35)36)31(8)24(34)22(18(4)10-2)29-26(37)27(5,6)32-13-11-30(7)12-14-32/h16-18,20-22,33H,9-15H2,1-8H3,(H,29,37)(H,35,36)/t17?,18-,20+,21+,22-/m0/s1
InChIKeyKFXWJUPQLQXNJL-XCFOPLRTSA-N
MW553.77 g/mol
LogP2.69
Rot. Bonds13

About 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 146638813) has the molecular formula C27H47N5O5S and a molecular weight of 553.77 g/mol. Its IUPAC name is 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid
PubChem CID146638813
Molecular FormulaC27H47N5O5S
Molecular Weight553.77 g/mol
Exact Mass553.33
IUPAC Name2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)[C@@H](C[C@@H](O)c1nc(C(=O)O)cs1)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N1CCN(C)CC1)[C@@H](C)CC
InChIInChI=1S/C27H47N5O5S/c1-9-17(3)20(15-21(33)23-28-19(16-38-23)25(35)36)31(8)24(34)22(18(4)10-2)29-26(37)27(5,6)32-13-11-30(7)12-14-32/h16-18,20-22,33H,9-15H2,1-8H3,(H,29,37)(H,35,36)/t17?,18-,20+,21+,22-/m0/s1
InChIKeyKFXWJUPQLQXNJL-XCFOPLRTSA-N
XLogP2.69
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.77
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 146592523
2-[1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66839641
(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)-3-[[(3S)-3-ethylpent-4-enoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 134516142
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-[3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 137360997
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)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
CID 67613222
methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515963
2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 167304132
[(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,3S)-1-hydroxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid;2-[(1R,3S)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 162007197

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid (CID 146638813) is 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid is CCC(C)[C@@H](C[C@@H](O)c1nc(C(=O)O)cs1)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N1CCN(C)CC1)[C@@H](C)CC.
What is the InChIKey of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KFXWJUPQLQXNJL-XCFOPLRTSA-N. The full InChI is InChI=1S/C27H47N5O5S/c1-9-17(3)20(15-21(33)23-28-19(16-38-23)25(35)36)31(8)24(34)22(18(4)10-2)29-26(37)27(5,6)32-13-11-30(7)12-14-32/h16-18,20-22,33H,9-15H2,1-8H3,(H,29,37)(H,35,36)/t17?,18-,20+,21+,22-/m0/s1.
What are the key properties of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid?
2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 553.77 g/mol, XLogP of 2.69, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]pentanoyl]amino]hexyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 146638813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).