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

C23H36N4O5S — CID 135025404

IUPAC2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H]1CCO[C@@H](c2nc(C(=O)O)cs2)C1
InChIInChI=1S/C23H36N4O5S/c1-5-14(2)19(25-20(28)17-8-6-7-10-26(17)3)22(29)27(4)15-9-11-32-18(12-15)21-24-16(13-33-21)23(30)31/h13-15,17-19H,5-12H2,1-4H3,(H,25,28)(H,30,31)/t14-,15-,17+,18+,19-/m0/s1
InChIKeyWRDNNEUDEIKICW-OBQKDBCYSA-N
MW480.63 g/mol
LogP2.54
Rot. Bonds8

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

2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 135025404) has the molecular formula C23H36N4O5S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID135025404
Molecular FormulaC23H36N4O5S
Molecular Weight480.63 g/mol
Exact Mass480.24
IUPAC Name2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H]1CCO[C@@H](c2nc(C(=O)O)cs2)C1
InChIInChI=1S/C23H36N4O5S/c1-5-14(2)19(25-20(28)17-8-6-7-10-26(17)3)22(29)27(4)15-9-11-32-18(12-15)21-24-16(13-33-21)23(30)31/h13-15,17-19H,5-12H2,1-4H3,(H,25,28)(H,30,31)/t14-,15-,17+,18+,19-/m0/s1
InChIKeyWRDNNEUDEIKICW-OBQKDBCYSA-N
XLogP2.54
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxylic acid (CID 135025404) is 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H]1CCO[C@@H](c2nc(C(=O)O)cs2)C1.
What is the InChIKey of 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WRDNNEUDEIKICW-OBQKDBCYSA-N. The full InChI is InChI=1S/C23H36N4O5S/c1-5-14(2)19(25-20(28)17-8-6-7-10-26(17)3)22(29)27(4)15-9-11-32-18(12-15)21-24-16(13-33-21)23(30)31/h13-15,17-19H,5-12H2,1-4H3,(H,25,28)(H,30,31)/t14-,15-,17+,18+,19-/m0/s1.
What are the key properties of 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 480.63 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135025404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).