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

C26H31N3O8 — CID 110206806

IUPAC2-[[(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
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C26H31N3O8/c1-13(26(34)27-12-22(32)33)28-19-9-7-16-17(11-20(19)31)18(29-14(2)30)8-6-15-10-21(35-3)24(36-4)25(37-5)23(15)16/h7,9-11,13,18H,6,8,12H2,1-5H3,(H,27,34)(H,28,31)(H,29,30)(H,32,33)/t13-,18-/m0/s1
InChIKeyXHNXQTPPNRZLPS-UGSOOPFHSA-N
MW513.55 g/mol
LogP1.86
Rot. Bonds9

About 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

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 (PubChem CID 110206806) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID110206806
Molecular FormulaC26H31N3O8
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Name2-[[(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
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C26H31N3O8/c1-13(26(34)27-12-22(32)33)28-19-9-7-16-17(11-20(19)31)18(29-14(2)30)8-6-15-10-21(35-3)24(36-4)25(37-5)23(15)16/h7,9-11,13,18H,6,8,12H2,1-5H3,(H,27,34)(H,28,31)(H,29,30)(H,32,33)/t13-,18-/m0/s1
InChIKeyXHNXQTPPNRZLPS-UGSOOPFHSA-N
XLogP1.86
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124862628
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 75491753
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
CID 75491561
3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 163090422
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 122169693
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoic acid
CID 71827396
(2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide
CID 127252523
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-benzylpiperidin-4-yl)propanamide
CID 124861298
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-prop-2-enylbutanamide
CID 163088023
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-cyclopropyl-3-methylpentanamide
CID 110210106
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of 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?
The InChIKey is XHNXQTPPNRZLPS-UGSOOPFHSA-N. The full InChI is InChI=1S/C26H31N3O8/c1-13(26(34)27-12-22(32)33)28-19-9-7-16-17(11-20(19)31)18(29-14(2)30)8-6-15-10-21(35-3)24(36-4)25(37-5)23(15)16/h7,9-11,13,18H,6,8,12H2,1-5H3,(H,27,34)(H,28,31)(H,29,30)(H,32,33)/t13-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 513.55 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110206806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).