[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

C45H71N7O11S3 — CID 129178437

IUPAC[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
SMILESC=C/C(=C\C=C\O)C[C@@H](C[C@H](C)C(=O)NNC(=O)OCCSSC)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(COC(=O)CCC)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2)C(C)CC)OC(C)=O)n1
InChIInChI=1S/C45H71N7O11S3/c1-10-16-38(55)62-27-52(44(59)39(29(6)11-2)49-41(57)34-18-13-14-19-46-34)36(28(4)5)25-37(63-31(8)54)43-48-35(26-65-43)42(58)47-33(24-32(12-3)17-15-20-53)23-30(7)40(56)50-51-45(60)61-21-22-66-64-9/h12,15,17,20,26,28-30,33-34,36-37,39,46,53H,3,10-11,13-14,16,18-19,21-25,27H2,1-2,4-9H3,(H,47,58)(H,49,57)(H,50,56)(H,51,60)/b20-15+,32-17+/t29?,30-,33+,34+,36+,37+,39-/m0/s1
InChIKeyQAAVINGIJXYHJC-HIWQHKSTSA-N
MW982.30 g/mol
LogP6.43
Rot. Bonds28

About [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (PubChem CID 129178437) has the molecular formula C45H71N7O11S3 and a molecular weight of 982.30 g/mol. Its IUPAC name is [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

Molecular Properties

Compound Name[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
PubChem CID129178437
Molecular FormulaC45H71N7O11S3
Molecular Weight982.30 g/mol
Exact Mass981.44
IUPAC Name[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
SMILESC=C/C(=C\C=C\O)C[C@@H](C[C@H](C)C(=O)NNC(=O)OCCSSC)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(COC(=O)CCC)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2)C(C)CC)OC(C)=O)n1
InChIInChI=1S/C45H71N7O11S3/c1-10-16-38(55)62-27-52(44(59)39(29(6)11-2)49-41(57)34-18-13-14-19-46-34)36(28(4)5)25-37(63-31(8)54)43-48-35(26-65-43)42(58)47-33(24-32(12-3)17-15-20-53)23-30(7)40(56)50-51-45(60)61-21-22-66-64-9/h12,15,17,20,26,28-30,33-34,36-37,39,46,53H,3,10-11,13-14,16,18-19,21-25,27H2,1-2,4-9H3,(H,47,58)(H,49,57)(H,50,56)(H,51,60)/b20-15+,32-17+/t29?,30-,33+,34+,36+,37+,39-/m0/s1
InChIKeyQAAVINGIJXYHJC-HIWQHKSTSA-N
XLogP6.43
TPSA243.69 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500982.30
LogP ≤ 56.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?
The IUPAC name of [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (CID 129178437) is [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.
What is the SMILES notation for [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?
The canonical SMILES for [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is C=C/C(=C\C=C\O)C[C@@H](C[C@H](C)C(=O)NNC(=O)OCCSSC)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(COC(=O)CCC)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2)C(C)CC)OC(C)=O)n1.
What is the InChIKey of [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?
The InChIKey is QAAVINGIJXYHJC-HIWQHKSTSA-N. The full InChI is InChI=1S/C45H71N7O11S3/c1-10-16-38(55)62-27-52(44(59)39(29(6)11-2)49-41(57)34-18-13-14-19-46-34)36(28(4)5)25-37(63-31(8)54)43-48-35(26-65-43)42(58)47-33(24-32(12-3)17-15-20-53)23-30(7)40(56)50-51-45(60)61-21-22-66-64-9/h12,15,17,20,26,28-30,33-34,36-37,39,46,53H,3,10-11,13-14,16,18-19,21-25,27H2,1-2,4-9H3,(H,47,58)(H,49,57)(H,50,56)(H,51,60)/b20-15+,32-17+/t29?,30-,33+,34+,36+,37+,39-/m0/s1.
What are the key properties of [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?
[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate has a molecular weight of 982.30 g/mol, XLogP of 6.43, 28 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-[2-[2-(methyldisulfanyl)ethoxycarbonyl]hydrazinyl]-1-oxonona-6,8-dien-4-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 129178437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).