[(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate

C44H68N4O8 — CID 130215765

About [(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate

[(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate (PubChem CID 130215765) has the molecular formula C44H68N4O8 and a molecular weight of 781.05 g/mol. Its IUPAC name is [(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
• PubChem CID: 130215765
• Molecular Formula: C44H68N4O8
• Molecular Weight: 781.05 g/mol
• Exact Mass: 780.50
• IUPAC Name: [(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
• SMILES: C/C=C/C[C@H](OC(=O)C1CCCN(C(=O)[C@H](Cc2cccc(O)c2)NC[C@@H](NC(=O)[C@H](CCC(C)=O)[C@H](O)[C@@H](C)CC)C(C)C)N1)/C(C)=C/C=C/C(=O)CCC
• InChI: InChI=1S/C44H68N4O8/c1-9-12-22-40(31(7)17-13-19-34(50)16-10-2)56-44(55)37-21-15-25-48(47-37)43(54)38(27-33-18-14-20-35(51)26-33)45-28-39(29(4)5)46-42(53)36(24-23-32(8)49)41(52)30(6)11-3/h9,12-14,17-20,26,29-30,36-41,45,47,51-52H,10-11,15-16,21-25,27-28H2,1-8H3,(H,46,53)/b12-9+,19-13+,31-17+/t30-,36+,37?,38-,39+,40-,41+/m0/s1
• InChIKey: ICYGZEPYLYBYDA-WQULBNJKSA-N
• XLogP: 5.67
• TPSA: 174.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.05
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate?

The IUPAC name of [(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate (CID 130215765) is [(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for [(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate?

The canonical SMILES for [(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate is C/C=C/C[C@H](OC(=O)C1CCCN(C(=O)[C@H](Cc2cccc(O)c2)NC[C@@H](NC(=O)[C@H](CCC(C)=O)[C@H](O)[C@@H](C)CC)C(C)C)N1)/C(C)=C/C=C/C(=O)CCC.

What is the InChIKey of [(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate?

The InChIKey is ICYGZEPYLYBYDA-WQULBNJKSA-N. The full InChI is InChI=1S/C44H68N4O8/c1-9-12-22-40(31(7)17-13-19-34(50)16-10-2)56-44(55)37-21-15-25-48(47-37)43(54)38(27-33-18-14-20-35(51)26-33)45-28-39(29(4)5)46-42(53)36(24-23-32(8)49)41(52)30(6)11-3/h9,12-14,17-20,26,29-30,36-41,45,47,51-52H,10-11,15-16,21-25,27-28H2,1-8H3,(H,46,53)/b12-9+,19-13+,31-17+/t30-,36+,37?,38-,39+,40-,41+/m0/s1.

What are the key properties of [(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate?

[(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate has a molecular weight of 781.05 g/mol, XLogP of 5.67, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 130215765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).