2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid

C24H40N4O5S — CID 24906129

IUPAC2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C24H40N4O5S/c1-7-15(4)20(26-21(30)17-10-8-9-11-27(17)5)23(31)28(6)18(14(2)3)12-19(29)22-25-16(13-34-22)24(32)33/h13-15,17-20,29H,7-12H2,1-6H3,(H,26,30)(H,32,33)/t15-,17+,18+,19+,20-/m0/s1
InChIKeyIFRQVIABCUKCFJ-FKICDVMDSA-N
MW496.67 g/mol
LogP2.76
Rot. Bonds11

About 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 24906129) has the molecular formula C24H40N4O5S and a molecular weight of 496.67 g/mol. Its IUPAC name is 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID24906129
Molecular FormulaC24H40N4O5S
Molecular Weight496.67 g/mol
Exact Mass496.27
IUPAC Name2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C24H40N4O5S/c1-7-15(4)20(26-21(30)17-10-8-9-11-27(17)5)23(31)28(6)18(14(2)3)12-19(29)22-25-16(13-34-22)24(32)33/h13-15,17-20,29H,7-12H2,1-6H3,(H,26,30)(H,32,33)/t15-,17+,18+,19+,20-/m0/s1
InChIKeyIFRQVIABCUKCFJ-FKICDVMDSA-N
XLogP2.76
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 24906129) is 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-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-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)O)cs1)C(C)C.
What is the InChIKey of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IFRQVIABCUKCFJ-FKICDVMDSA-N. The full InChI is InChI=1S/C24H40N4O5S/c1-7-15(4)20(26-21(30)17-10-8-9-11-27(17)5)23(31)28(6)18(14(2)3)12-19(29)22-25-16(13-34-22)24(32)33/h13-15,17-20,29H,7-12H2,1-6H3,(H,26,30)(H,32,33)/t15-,17+,18+,19+,20-/m0/s1.
What are the key properties of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 496.67 g/mol, XLogP of 2.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 24906129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).