tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate

C35H48N4O8S — CID 162900642

IUPACtert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C35H48N4O8S/c1-21(40)36-25-11-9-22-19-29(44-5)31(45-6)32(46-7)30(22)23-10-12-26(28(41)20-24(23)25)37-27(13-18-48-8)33(42)38-14-16-39(17-15-38)34(43)47-35(2,3)4/h10,12,19-20,25,27H,9,11,13-18H2,1-8H3,(H,36,40)(H,37,41)
InChIKeyOFTSKGAHJMDUME-UHFFFAOYSA-N
MW684.86 g/mol
LogP4.48
Rot. Bonds10

About tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate (PubChem CID 162900642) has the molecular formula C35H48N4O8S and a molecular weight of 684.86 g/mol. Its IUPAC name is tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
PubChem CID162900642
Molecular FormulaC35H48N4O8S
Molecular Weight684.86 g/mol
Exact Mass684.32
IUPAC Nametert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C35H48N4O8S/c1-21(40)36-25-11-9-22-19-29(44-5)31(45-6)32(46-7)30(22)23-10-12-26(28(41)20-24(23)25)37-27(13-18-48-8)33(42)38-14-16-39(17-15-38)34(43)47-35(2,3)4/h10,12,19-20,25,27H,9,11,13-18H2,1-8H3,(H,36,40)(H,37,41)
InChIKeyOFTSKGAHJMDUME-UHFFFAOYSA-N
XLogP4.48
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.86
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(7S)-1,2,3-trimethoxy-10-[[(2S)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 75491136
N-[10-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163079872
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 124864419
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-methoxyethyl)-4-methylsulfanylbutanamide
CID 110207128
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide
CID 163080568
tert-butyl N-[1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]piperidin-4-yl]carbamate
CID 75492270
2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 163032155
ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate
CID 163088476
(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(pyridin-4-ylmethyl)butanamide
CID 124863163
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide
CID 124862114
3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]amino]-4-methoxy-N-methylbenzamide
CID 163098687
(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]-4-methylsulfanylbutanamide
CID 127253647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate (CID 162900642) is tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate is COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)cc1C(NC(C)=O)CC2.
What is the InChIKey of tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
The InChIKey is OFTSKGAHJMDUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O8S/c1-21(40)36-25-11-9-22-19-29(44-5)31(45-6)32(46-7)30(22)23-10-12-26(28(41)20-24(23)25)37-27(13-18-48-8)33(42)38-14-16-39(17-15-38)34(43)47-35(2,3)4/h10,12,19-20,25,27H,9,11,13-18H2,1-8H3,(H,36,40)(H,37,41).
What are the key properties of tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate has a molecular weight of 684.86 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 162900642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).