(E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid

C61H80N8O10 — CID 166135989

IUPAC(E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESC/C=C\C(=C/C=C/COC(=O)Nc1cccc(C(C)(C)C(NC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)c1)NC(=O)CNC(=O)C(NC(=O)CCCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)C(C)C
InChIInChI=1S/C61H80N8O10/c1-12-22-46(64-50(71)38-63-55(73)52(40(2)3)66-49(70)30-17-18-31-51(72)69-39-44-25-14-13-23-42(44)32-33-43-24-15-16-29-48(43)69)27-19-20-36-79-59(78)65-47-28-21-26-45(37-47)61(8,9)53(62-10)56(74)67-54(60(5,6)7)57(75)68(11)35-34-41(4)58(76)77/h12-16,19-29,32-34,37,40,52-54,62H,17-18,30-31,35-36,38-39H2,1-11H3,(H,63,73)(H,64,71)(H,65,78)(H,66,70)(H,67,74)(H,76,77)/b20-19+,22-12-,33-32-,41-34+,46-27+
InChIKeyQNTKGQCFSMCCPA-HEPHBXOOSA-N
MW1085.36 g/mol
LogP7.79
Rot. Bonds25

About (E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid

(E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid (PubChem CID 166135989) has the molecular formula C61H80N8O10 and a molecular weight of 1085.36 g/mol. Its IUPAC name is (E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
PubChem CID166135989
Molecular FormulaC61H80N8O10
Molecular Weight1085.36 g/mol
Exact Mass1084.60
IUPAC Name(E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESC/C=C\C(=C/C=C/COC(=O)Nc1cccc(C(C)(C)C(NC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)c1)NC(=O)CNC(=O)C(NC(=O)CCCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)C(C)C
InChIInChI=1S/C61H80N8O10/c1-12-22-46(64-50(71)38-63-55(73)52(40(2)3)66-49(70)30-17-18-31-51(72)69-39-44-25-14-13-23-42(44)32-33-43-24-15-16-29-48(43)69)27-19-20-36-79-59(78)65-47-28-21-26-45(37-47)61(8,9)53(62-10)56(74)67-54(60(5,6)7)57(75)68(11)35-34-41(4)58(76)77/h12-16,19-29,32-34,37,40,52-54,62H,17-18,30-31,35-36,38-39H2,1-11H3,(H,63,73)(H,64,71)(H,65,78)(H,66,70)(H,67,74)(H,76,77)/b20-19+,22-12-,33-32-,41-34+,46-27+
InChIKeyQNTKGQCFSMCCPA-HEPHBXOOSA-N
XLogP7.79
TPSA244.68 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.36
LogP ≤ 57.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid (CID 166135989) is (E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid is C/C=C\C(=C/C=C/COC(=O)Nc1cccc(C(C)(C)C(NC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)c1)NC(=O)CNC(=O)C(NC(=O)CCCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)C(C)C.
What is the InChIKey of (E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The InChIKey is QNTKGQCFSMCCPA-HEPHBXOOSA-N. The full InChI is InChI=1S/C61H80N8O10/c1-12-22-46(64-50(71)38-63-55(73)52(40(2)3)66-49(70)30-17-18-31-51(72)69-39-44-25-14-13-23-42(44)32-33-43-24-15-16-29-48(43)69)27-19-20-36-79-59(78)65-47-28-21-26-45(37-47)61(8,9)53(62-10)56(74)67-54(60(5,6)7)57(75)68(11)35-34-41(4)58(76)77/h12-16,19-29,32-34,37,40,52-54,62H,17-18,30-31,35-36,38-39H2,1-11H3,(H,63,73)(H,64,71)(H,65,78)(H,66,70)(H,67,74)(H,76,77)/b20-19+,22-12-,33-32-,41-34+,46-27+.
What are the key properties of (E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
(E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid has a molecular weight of 1085.36 g/mol, XLogP of 7.79, 25 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[[3-[3-[[(2E,4E,6Z)-5-[[2-[[2-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]octa-2,4,6-trienoxy]carbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 166135989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).