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

C35H42N4O8S — CID 163098687

IUPAC3-[[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
SMILESCNC(=O)c1ccc(OC)c(NC(=O)C(CCSC)Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1
InChIInChI=1S/C35H42N4O8S/c1-19(40)37-24-11-8-20-17-30(45-4)32(46-5)33(47-6)31(20)22-10-12-25(28(41)18-23(22)24)38-26(14-15-48-7)35(43)39-27-16-21(34(42)36-2)9-13-29(27)44-3/h9-10,12-13,16-18,24,26H,8,11,14-15H2,1-7H3,(H,36,42)(H,37,40)(H,38,41)(H,39,43)
InChIKeyNSZHWVXLSWXNJT-UHFFFAOYSA-N
MW678.81 g/mol
LogP4.40
Rot. Bonds13

About 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

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 (PubChem CID 163098687) has the molecular formula C35H42N4O8S and a molecular weight of 678.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID163098687
Molecular FormulaC35H42N4O8S
Molecular Weight678.81 g/mol
Exact Mass678.27
IUPAC Name3-[[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
SMILESCNC(=O)c1ccc(OC)c(NC(=O)C(CCSC)Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1
InChIInChI=1S/C35H42N4O8S/c1-19(40)37-24-11-8-20-17-30(45-4)32(46-5)33(47-6)31(20)22-10-12-25(28(41)18-23(22)24)38-26(14-15-48-7)35(43)39-27-16-21(34(42)36-2)9-13-29(27)44-3/h9-10,12-13,16-18,24,26H,8,11,14-15H2,1-7H3,(H,36,42)(H,37,40)(H,38,41)(H,39,43)
InChIKeyNSZHWVXLSWXNJT-UHFFFAOYSA-N
XLogP4.40
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.81
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
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
(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
(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
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-indol-5-yl)-4-methylsulfanylbutanamide
CID 110207670
(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
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide
CID 122169722
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
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide
CID 127253608
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide
CID 126418300
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 75492271

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccc(OC)c(NC(=O)C(CCSC)Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1.
What is the InChIKey of 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?
The InChIKey is NSZHWVXLSWXNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O8S/c1-19(40)37-24-11-8-20-17-30(45-4)32(46-5)33(47-6)31(20)22-10-12-25(28(41)18-23(22)24)38-26(14-15-48-7)35(43)39-27-16-21(34(42)36-2)9-13-29(27)44-3/h9-10,12-13,16-18,24,26H,8,11,14-15H2,1-7H3,(H,36,42)(H,37,40)(H,38,41)(H,39,43).
What are the key properties of 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?
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 has a molecular weight of 678.81 g/mol, XLogP of 4.40, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163098687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).