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

C34H42N4O8S — CID 163093186

IUPACethyl 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
SMILESCCOC(=O)c1nc(NC(=O)C(Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)CC)sc1C
InChIInChI=1S/C34H42N4O8S/c1-9-17(3)28(32(41)38-34-37-29(18(4)47-34)33(42)46-10-2)36-24-14-12-21-22(16-25(24)40)23(35-19(5)39)13-11-20-15-26(43-6)30(44-7)31(45-8)27(20)21/h12,14-17,23,28H,9-11,13H2,1-8H3,(H,35,39)(H,36,40)(H,37,38,41)
InChIKeyGRUAXISSSAJPQU-UHFFFAOYSA-N
MW666.80 g/mol
LogP5.27
Rot. Bonds12

About 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

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 (PubChem CID 163093186) has the molecular formula C34H42N4O8S and a molecular weight of 666.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID163093186
Molecular FormulaC34H42N4O8S
Molecular Weight666.80 g/mol
Exact Mass666.27
IUPAC Nameethyl 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
SMILESCCOC(=O)c1nc(NC(=O)C(Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)CC)sc1C
InChIInChI=1S/C34H42N4O8S/c1-9-17(3)28(32(41)38-34-37-29(18(4)47-34)33(42)46-10-2)36-24-14-12-21-22(16-25(24)40)23(35-19(5)39)13-11-20-15-26(43-6)30(44-7)31(45-8)27(20)21/h12,14-17,23,28H,9-11,13H2,1-8H3,(H,35,39)(H,36,40)(H,37,38,41)
InChIKeyGRUAXISSSAJPQU-UHFFFAOYSA-N
XLogP5.27
TPSA154.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.80
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 127252640
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
(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
ethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 110207181
(2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1,3-thiazol-2-yl)pentanamide
CID 124863878
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide
CID 163095116
(2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide
CID 75492495
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(3,4,5-trimethoxyphenyl)pentanamide
CID 110209957
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
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 75492564
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-cyclopropyl-3-methylpentanamide
CID 110210106

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1nc(NC(=O)C(Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)CC)sc1C.
What is the InChIKey of 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?
The InChIKey is GRUAXISSSAJPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O8S/c1-9-17(3)28(32(41)38-34-37-29(18(4)47-34)33(42)46-10-2)36-24-14-12-21-22(16-25(24)40)23(35-19(5)39)13-11-20-15-26(43-6)30(44-7)31(45-8)27(20)21/h12,14-17,23,28H,9-11,13H2,1-8H3,(H,35,39)(H,36,40)(H,37,38,41).
What are the key properties of 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?
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 has a molecular weight of 666.80 g/mol, XLogP of 5.27, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163093186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).