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

C39H44N4O8S — CID 127252640

IUPACethyl 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
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@H](C)CC)nc1-c1ccccc1
InChIInChI=1S/C39H44N4O8S/c1-8-21(3)32(37(46)43-39-42-33(23-13-11-10-12-14-23)36(52-39)38(47)51-9-2)41-28-18-16-25-26(20-29(28)45)27(40-22(4)44)17-15-24-19-30(48-5)34(49-6)35(50-7)31(24)25/h10-14,16,18-21,27,32H,8-9,15,17H2,1-7H3,(H,40,44)(H,41,45)(H,42,43,46)/t21-,27+,32+/m1/s1
InChIKeyWFQMRODVEYZRFJ-BBQOZMKKSA-N
MW728.87 g/mol
LogP6.63
Rot. Bonds13

About 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

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 (PubChem CID 127252640) has the molecular formula C39H44N4O8S and a molecular weight of 728.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID127252640
Molecular FormulaC39H44N4O8S
Molecular Weight728.87 g/mol
Exact Mass728.29
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@H](C)CC)nc1-c1ccccc1
InChIInChI=1S/C39H44N4O8S/c1-8-21(3)32(37(46)43-39-42-33(23-13-11-10-12-14-23)36(52-39)38(47)51-9-2)41-28-18-16-25-26(20-29(28)45)27(40-22(4)44)17-15-24-19-30(48-5)34(49-6)35(50-7)31(24)25/h10-14,16,18-21,27,32H,8-9,15,17H2,1-7H3,(H,40,44)(H,41,45)(H,42,43,46)/t21-,27+,32+/m1/s1
InChIKeyWFQMRODVEYZRFJ-BBQOZMKKSA-N
XLogP6.63
TPSA154.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.87
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@H](C)CC)nc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is WFQMRODVEYZRFJ-BBQOZMKKSA-N. The full InChI is InChI=1S/C39H44N4O8S/c1-8-21(3)32(37(46)43-39-42-33(23-13-11-10-12-14-23)36(52-39)38(47)51-9-2)41-28-18-16-25-26(20-29(28)45)27(40-22(4)44)17-15-24-19-30(48-5)34(49-6)35(50-7)31(24)25/h10-14,16,18-21,27,32H,8-9,15,17H2,1-7H3,(H,40,44)(H,41,45)(H,42,43,46)/t21-,27+,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 728.87 g/mol, XLogP of 6.63, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127252640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).