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

C32H43N3O8S — CID 163032155

IUPAC2-[[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
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC(CC(C)C)C(=O)NC(CCSC)C(=O)O)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C32H43N3O8S/c1-17(2)14-25(31(38)35-24(32(39)40)12-13-44-7)34-23-11-9-20-21(16-26(23)37)22(33-18(3)36)10-8-19-15-27(41-4)29(42-5)30(43-6)28(19)20/h9,11,15-17,22,24-25H,8,10,12-14H2,1-7H3,(H,33,36)(H,34,37)(H,35,38)(H,39,40)
InChIKeyCATZCSAPVKJORE-UHFFFAOYSA-N
MW629.78 g/mol
LogP4.01
Rot. Bonds14

About 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

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 (PubChem CID 163032155) has the molecular formula C32H43N3O8S and a molecular weight of 629.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID163032155
Molecular FormulaC32H43N3O8S
Molecular Weight629.78 g/mol
Exact Mass629.28
IUPAC Name2-[[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
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC(CC(C)C)C(=O)NC(CCSC)C(=O)O)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C32H43N3O8S/c1-17(2)14-25(31(38)35-24(32(39)40)12-13-44-7)34-23-11-9-20-21(16-26(23)37)22(33-18(3)36)10-8-19-15-27(41-4)29(42-5)30(43-6)28(19)20/h9,11,15-17,22,24-25H,8,10,12-14H2,1-7H3,(H,33,36)(H,34,37)(H,35,38)(H,39,40)
InChIKeyCATZCSAPVKJORE-UHFFFAOYSA-N
XLogP4.01
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.78
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide
CID 75492454
(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]-4-methyl-N-(2-phenylethyl)pentanamide
CID 75492205
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-pyridin-4-ylpentanamide
CID 163081356
(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-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 124863115
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide
CID 99983255
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(c(OC)c1OC)-c1ccc(NC(CC(C)C)C(=O)NC(CCSC)C(=O)O)c(=O)cc1C(NC(C)=O)CC2.
What is the InChIKey of 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?
The InChIKey is CATZCSAPVKJORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O8S/c1-17(2)14-25(31(38)35-24(32(39)40)12-13-44-7)34-23-11-9-20-21(16-26(23)37)22(33-18(3)36)10-8-19-15-27(41-4)29(42-5)30(43-6)28(19)20/h9,11,15-17,22,24-25H,8,10,12-14H2,1-7H3,(H,33,36)(H,34,37)(H,35,38)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 629.78 g/mol, XLogP of 4.01, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163032155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).