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

C35H44N4O8S — CID 75531856

IUPACmethyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C(Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)sc1CC(C)C
InChIInChI=1S/C35H44N4O8S/c1-17(2)14-27-30(34(43)47-9)38-35(48-27)39-33(42)29(18(3)4)37-24-13-11-21-22(16-25(24)41)23(36-19(5)40)12-10-20-15-26(44-6)31(45-7)32(46-8)28(20)21/h11,13,15-18,23,29H,10,12,14H2,1-9H3,(H,36,40)(H,37,41)(H,38,39,42)
InChIKeyUROPIGYUIUTYAV-UHFFFAOYSA-N
MW680.82 g/mol
LogP5.38
Rot. Bonds12

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

methyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (PubChem CID 75531856) has the molecular formula C35H44N4O8S and a molecular weight of 680.82 g/mol. Its IUPAC name is methyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
PubChem CID75531856
Molecular FormulaC35H44N4O8S
Molecular Weight680.82 g/mol
Exact Mass680.29
IUPAC Namemethyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C(Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)sc1CC(C)C
InChIInChI=1S/C35H44N4O8S/c1-17(2)14-27-30(34(43)47-9)38-35(48-27)39-33(42)29(18(3)4)37-24-13-11-21-22(16-25(24)41)23(36-19(5)40)12-10-20-15-26(44-6)31(45-7)32(46-8)28(20)21/h11,13,15-18,23,29H,10,12,14H2,1-9H3,(H,36,40)(H,37,41)(H,38,39,42)
InChIKeyUROPIGYUIUTYAV-UHFFFAOYSA-N
XLogP5.38
TPSA154.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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

Launch Full Analysis

Related Compounds

methyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 99871469
ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 99871180
methyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 124863530
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide
CID 75491214
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 75491533
ethyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 163093186
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 75491789
3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 163090422
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-prop-2-enylbutanamide
CID 163088023
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1H-pyrazol-4-yl)butanamide
CID 127252818
ethyl 2-[2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 75491564
(2R,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 124868530

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (CID 75531856) is methyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)C(Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)sc1CC(C)C.
What is the InChIKey of methyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is UROPIGYUIUTYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O8S/c1-17(2)14-27-30(34(43)47-9)38-35(48-27)39-33(42)29(18(3)4)37-24-13-11-21-22(16-25(24)41)23(36-19(5)40)12-10-20-15-26(44-6)31(45-7)32(46-8)28(20)21/h11,13,15-18,23,29H,10,12,14H2,1-9H3,(H,36,40)(H,37,41)(H,38,39,42).
What are the key properties of methyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
methyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 680.82 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 75531856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).