[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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

C45H71N7O11S — CID 129178420

IUPAC[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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)OCCC)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/C45H71N7O11S/c1-10-17-38(55)62-27-52(44(59)39(29(7)12-3)49-41(57)34-19-14-15-20-46-34)36(28(5)6)25-37(63-31(9)54)43-48-35(26-64-43)42(58)47-33(24-32(13-4)18-16-21-53)23-30(8)40(56)50-51-45(60)61-22-11-2/h13,16,18,21,26,28-30,33-34,36-37,39,46,53H,4,10-12,14-15,17,19-20,22-25,27H2,1-3,5-9H3,(H,47,58)(H,49,57)(H,50,56)(H,51,60)/b21-16+,32-18+/t29?,30-,33+,34+,36+,37+,39-/m0/s1
InChIKeyVKRUAZNGPULJLA-OECYIINRSA-N
MW918.17 g/mol
LogP5.83
Rot. Bonds26

About [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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 129178420) has the molecular formula C45H71N7O11S and a molecular weight of 918.17 g/mol. Its IUPAC name is [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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 CID129178420
Molecular FormulaC45H71N7O11S
Molecular Weight918.17 g/mol
Exact Mass917.49
IUPAC Name[[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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)OCCC)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/C45H71N7O11S/c1-10-17-38(55)62-27-52(44(59)39(29(7)12-3)49-41(57)34-19-14-15-20-46-34)36(28(5)6)25-37(63-31(9)54)43-48-35(26-64-43)42(58)47-33(24-32(13-4)18-16-21-53)23-30(8)40(56)50-51-45(60)61-22-11-2/h13,16,18,21,26,28-30,33-34,36-37,39,46,53H,4,10-12,14-15,17,19-20,22-25,27H2,1-3,5-9H3,(H,47,58)(H,49,57)(H,50,56)(H,51,60)/b21-16+,32-18+/t29?,30-,33+,34+,36+,37+,39-/m0/s1
InChIKeyVKRUAZNGPULJLA-OECYIINRSA-N
XLogP5.83
TPSA243.69 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500918.17
LogP ≤ 55.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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

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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-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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 129178420) is [[(1R,3R)-1-acetyloxy-1-[4-[[(2S,4R,6Z,8E)-6-ethenyl-9-hydroxy-2-methyl-1-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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)OCCC)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-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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 VKRUAZNGPULJLA-OECYIINRSA-N. The full InChI is InChI=1S/C45H71N7O11S/c1-10-17-38(55)62-27-52(44(59)39(29(7)12-3)49-41(57)34-19-14-15-20-46-34)36(28(5)6)25-37(63-31(9)54)43-48-35(26-64-43)42(58)47-33(24-32(13-4)18-16-21-53)23-30(8)40(56)50-51-45(60)61-22-11-2/h13,16,18,21,26,28-30,33-34,36-37,39,46,53H,4,10-12,14-15,17,19-20,22-25,27H2,1-3,5-9H3,(H,47,58)(H,49,57)(H,50,56)(H,51,60)/b21-16+,32-18+/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-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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 918.17 g/mol, XLogP of 5.83, 26 rotatable bonds, 6 hydrogen bond donors, and 14 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-oxo-1-(2-propoxycarbonylhydrazinyl)nona-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 129178420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).