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

C32H38N4O8S — CID 124863530

IUPACmethyl 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
SMILESCOC(=O)c1nc(NC(=O)[C@@H](C)Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C(C)C
InChIInChI=1S/C32H38N4O8S/c1-15(2)29-26(31(40)44-8)35-32(45-29)36-30(39)16(3)33-22-12-10-19-20(14-23(22)38)21(34-17(4)37)11-9-18-13-24(41-5)27(42-6)28(43-7)25(18)19/h10,12-16,21H,9,11H2,1-8H3,(H,33,38)(H,34,37)(H,35,36,39)/t16-,21-/m1/s1
InChIKeySPCYCXYTPMWFRD-IIBYNOLFSA-N
MW638.74 g/mol
LogP4.67
Rot. Bonds10

About 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

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 (PubChem CID 124863530) has the molecular formula C32H38N4O8S and a molecular weight of 638.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID124863530
Molecular FormulaC32H38N4O8S
Molecular Weight638.74 g/mol
Exact Mass638.24
IUPAC Namemethyl 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
SMILESCOC(=O)c1nc(NC(=O)[C@@H](C)Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C(C)C
InChIInChI=1S/C32H38N4O8S/c1-15(2)29-26(31(40)44-8)35-32(45-29)36-30(39)16(3)33-22-12-10-19-20(14-23(22)38)21(34-17(4)37)11-9-18-13-24(41-5)27(42-6)28(43-7)25(18)19/h10,12-16,21H,9,11H2,1-8H3,(H,33,38)(H,34,37)(H,35,36,39)/t16-,21-/m1/s1
InChIKeySPCYCXYTPMWFRD-IIBYNOLFSA-N
XLogP4.67
TPSA154.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 75491834
(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
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
(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide
CID 124860424
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 75492045
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-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 75491811
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
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(6-methoxy-3-pyridinyl)propanamide
CID 163087909
2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]amino]acetic acid
CID 110206806
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-prop-2-enylpropanamide
CID 163083283
(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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1nc(NC(=O)[C@@H](C)Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C(C)C.
What is the InChIKey of 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?
The InChIKey is SPCYCXYTPMWFRD-IIBYNOLFSA-N. The full InChI is InChI=1S/C32H38N4O8S/c1-15(2)29-26(31(40)44-8)35-32(45-29)36-30(39)16(3)33-22-12-10-19-20(14-23(22)38)21(34-17(4)37)11-9-18-13-24(41-5)27(42-6)28(43-7)25(18)19/h10,12-16,21H,9,11H2,1-8H3,(H,33,38)(H,34,37)(H,35,36,39)/t16-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 638.74 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124863530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).