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

C26H42N4O6S — CID 164670170

IUPAC2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,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](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C26H42N4O6S/c1-8-16(4)22(28-23(32)19-11-9-10-12-29(19)6)25(33)30(7)20(15(2)3)13-21(36-17(5)31)24-27-18(14-37-24)26(34)35/h14-16,19-22H,8-13H2,1-7H3,(H,28,32)(H,34,35)/t16-,19+,20+,21+,22+/m0/s1
InChIKeyFTNZYSKQMXPJIO-IQQJEHGZSA-N
MW538.71 g/mol
LogP3.33
Rot. Bonds12

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

2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 164670170) has the molecular formula C26H42N4O6S and a molecular weight of 538.71 g/mol. Its IUPAC name is 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,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-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID164670170
Molecular FormulaC26H42N4O6S
Molecular Weight538.71 g/mol
Exact Mass538.28
IUPAC Name2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,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](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C26H42N4O6S/c1-8-16(4)22(28-23(32)19-11-9-10-12-29(19)6)25(33)30(7)20(15(2)3)13-21(36-17(5)31)24-27-18(14-37-24)26(34)35/h14-16,19-22H,8-13H2,1-7H3,(H,28,32)(H,34,35)/t16-,19+,20+,21+,22+/m0/s1
InChIKeyFTNZYSKQMXPJIO-IQQJEHGZSA-N
XLogP3.33
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,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-acetyloxy-4-methyl-3-[methyl-[(2R,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-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 164670170) is 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,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-acetyloxy-4-methyl-3-[methyl-[(2R,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-acetyloxy-4-methyl-3-[methyl-[(2R,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](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C.
What is the InChIKey of 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FTNZYSKQMXPJIO-IQQJEHGZSA-N. The full InChI is InChI=1S/C26H42N4O6S/c1-8-16(4)22(28-23(32)19-11-9-10-12-29(19)6)25(33)30(7)20(15(2)3)13-21(36-17(5)31)24-27-18(14-37-24)26(34)35/h14-16,19-22H,8-13H2,1-7H3,(H,28,32)(H,34,35)/t16-,19+,20+,21+,22+/m0/s1.
What are the key properties of 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 538.71 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 164670170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).