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

C32H51N5O7S — CID 122521598

IUPAC4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)C)c1nc(C(=O)NC2CCC(C(=O)O)CC2)cs1
InChIInChI=1S/C32H51N5O7S/c1-18(2)25(37(7)31(41)27(19(3)4)35-29(40)24-10-8-9-15-36(24)6)16-26(44-20(5)38)30-34-23(17-45-30)28(39)33-22-13-11-21(12-14-22)32(42)43/h17-19,21-22,24-27H,8-16H2,1-7H3,(H,33,39)(H,35,40)(H,42,43)/t21?,22?,24-,25-,26-,27+/m1/s1
InChIKeyYOMUYKAXXMCCGR-LNSAOPJRSA-N
MW649.86 g/mol
LogP3.62
Rot. Bonds13

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

4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122521598) has the molecular formula C32H51N5O7S and a molecular weight of 649.86 g/mol. Its IUPAC name is 4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122521598
Molecular FormulaC32H51N5O7S
Molecular Weight649.86 g/mol
Exact Mass649.35
IUPAC Name4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)C)c1nc(C(=O)NC2CCC(C(=O)O)CC2)cs1
InChIInChI=1S/C32H51N5O7S/c1-18(2)25(37(7)31(41)27(19(3)4)35-29(40)24-10-8-9-15-36(24)6)16-26(44-20(5)38)30-34-23(17-45-30)28(39)33-22-13-11-21(12-14-22)32(42)43/h17-19,21-22,24-27H,8-16H2,1-7H3,(H,33,39)(H,35,40)(H,42,43)/t21?,22?,24-,25-,26-,27+/m1/s1
InChIKeyYOMUYKAXXMCCGR-LNSAOPJRSA-N
XLogP3.62
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.86
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122521598) is 4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)C)c1nc(C(=O)NC2CCC(C(=O)O)CC2)cs1.
What is the InChIKey of 4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is YOMUYKAXXMCCGR-LNSAOPJRSA-N. The full InChI is InChI=1S/C32H51N5O7S/c1-18(2)25(37(7)31(41)27(19(3)4)35-29(40)24-10-8-9-15-36(24)6)16-26(44-20(5)38)30-34-23(17-45-30)28(39)33-22-13-11-21(12-14-22)32(42)43/h17-19,21-22,24-27H,8-16H2,1-7H3,(H,33,39)(H,35,40)(H,42,43)/t21?,22?,24-,25-,26-,27+/m1/s1.
What are the key properties of 4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 649.86 g/mol, XLogP of 3.62, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122521598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).