methyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate

C36H38N4O8S — CID 124906488

IUPACmethyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CCCNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1-c1ccccc1
InChIInChI=1S/C36H38N4O8S/c1-20(41)38-25-15-13-22-18-28(45-2)32(46-3)33(47-4)30(22)23-14-16-26(27(42)19-24(23)25)37-17-9-12-29(43)39-36-40-31(35(44)48-5)34(49-36)21-10-7-6-8-11-21/h6-8,10-11,14,16,18-19,25H,9,12-13,15,17H2,1-5H3,(H,37,42)(H,38,41)(H,39,40,43)/t25-/m1/s1
InChIKeyAYIQEJCDNSIPBO-RUZDIDTESA-N
MW686.79 g/mol
LogP5.60
Rot. Bonds12

About methyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate

methyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 124906488) has the molecular formula C36H38N4O8S and a molecular weight of 686.79 g/mol. Its IUPAC name is methyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate
PubChem CID124906488
Molecular FormulaC36H38N4O8S
Molecular Weight686.79 g/mol
Exact Mass686.24
IUPAC Namemethyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CCCNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1-c1ccccc1
InChIInChI=1S/C36H38N4O8S/c1-20(41)38-25-15-13-22-18-28(45-2)32(46-3)33(47-4)30(22)23-14-16-26(27(42)19-24(23)25)37-17-9-12-29(43)39-36-40-31(35(44)48-5)34(49-36)21-10-7-6-8-11-21/h6-8,10-11,14,16,18-19,25H,9,12-13,15,17H2,1-5H3,(H,37,42)(H,38,41)(H,39,40,43)/t25-/m1/s1
InChIKeyAYIQEJCDNSIPBO-RUZDIDTESA-N
XLogP5.60
TPSA154.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate (CID 124906488) is methyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)CCCNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1-c1ccccc1.
What is the InChIKey of methyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is AYIQEJCDNSIPBO-RUZDIDTESA-N. The full InChI is InChI=1S/C36H38N4O8S/c1-20(41)38-25-15-13-22-18-28(45-2)32(46-3)33(47-4)30(22)23-14-16-26(27(42)19-24(23)25)37-17-9-12-29(43)39-36-40-31(35(44)48-5)34(49-36)21-10-7-6-8-11-21/h6-8,10-11,14,16,18-19,25H,9,12-13,15,17H2,1-5H3,(H,37,42)(H,38,41)(H,39,40,43)/t25-/m1/s1.
What are the key properties of methyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate?
methyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 686.79 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 124906488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).