[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

C43H69N7O9S — CID 146184753

IUPAC[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
SMILESC=C/C(O)=C\C=C(/C)C[C@@H](C[C@H](C)C(=O)NN)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(COC(=O)CCC)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)C(C)CC)OC(C)=O)n1
InChIInChI=1S/C43H69N7O9S/c1-11-16-37(53)58-25-50(43(57)38(28(7)12-2)47-41(56)34-17-14-15-20-49(34)10)35(26(4)5)23-36(59-30(9)51)42-46-33(24-60-42)40(55)45-31(22-29(8)39(54)48-44)21-27(6)18-19-32(52)13-3/h13,18-19,24,26,28-29,31,34-36,38,52H,3,11-12,14-17,20-23,25,44H2,1-2,4-10H3,(H,45,55)(H,47,56)(H,48,54)/b27-18+,32-19+/t28?,29-,31-,34+,35+,36+,38-/m0/s1
InChIKeyVUIDDXVTLZSYRK-RYEKKENFSA-N
MW860.13 g/mol
LogP5.39
Rot. Bonds24

About [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (PubChem CID 146184753) has the molecular formula C43H69N7O9S and a molecular weight of 860.13 g/mol. Its IUPAC name is [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

Molecular Properties

Compound Name[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
PubChem CID146184753
Molecular FormulaC43H69N7O9S
Molecular Weight860.13 g/mol
Exact Mass859.49
IUPAC Name[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
SMILESC=C/C(O)=C\C=C(/C)C[C@@H](C[C@H](C)C(=O)NN)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(COC(=O)CCC)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)C(C)CC)OC(C)=O)n1
InChIInChI=1S/C43H69N7O9S/c1-11-16-37(53)58-25-50(43(57)38(28(7)12-2)47-41(56)34-17-14-15-20-49(34)10)35(26(4)5)23-36(59-30(9)51)42-46-33(24-60-42)40(55)45-31(22-29(8)39(54)48-44)21-27(6)18-19-32(52)13-3/h13,18-19,24,26,28-29,31,34-36,38,52H,3,11-12,14-17,20-23,25,44H2,1-2,4-10H3,(H,45,55)(H,47,56)(H,48,54)/b27-18+,32-19+/t28?,29-,31-,34+,35+,36+,38-/m0/s1
InChIKeyVUIDDXVTLZSYRK-RYEKKENFSA-N
XLogP5.39
TPSA222.59 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.13
LogP ≤ 55.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?
The IUPAC name of [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (CID 146184753) is [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.
What is the SMILES notation for [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?
The canonical SMILES for [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is C=C/C(O)=C\C=C(/C)C[C@@H](C[C@H](C)C(=O)NN)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(COC(=O)CCC)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)C(C)CC)OC(C)=O)n1.
What is the InChIKey of [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?
The InChIKey is VUIDDXVTLZSYRK-RYEKKENFSA-N. The full InChI is InChI=1S/C43H69N7O9S/c1-11-16-37(53)58-25-50(43(57)38(28(7)12-2)47-41(56)34-17-14-15-20-49(34)10)35(26(4)5)23-36(59-30(9)51)42-46-33(24-60-42)40(55)45-31(22-29(8)39(54)48-44)21-27(6)18-19-32(52)13-3/h13,18-19,24,26,28-29,31,34-36,38,52H,3,11-12,14-17,20-23,25,44H2,1-2,4-10H3,(H,45,55)(H,47,56)(H,48,54)/b27-18+,32-19+/t28?,29-,31-,34+,35+,36+,38-/m0/s1.
What are the key properties of [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?
[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate has a molecular weight of 860.13 g/mol, XLogP of 5.39, 24 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6E,8E)-1-hydrazinyl-9-hydroxy-2,6-dimethyl-1-oxoundeca-6,8,10-trien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 146184753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).