4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid

C25H30N2O7 — CID 71825880

IUPAC4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C25H30N2O7/c1-14(28)27-18-9-7-15-12-21(32-2)24(33-3)25(34-4)23(15)16-8-10-19(20(29)13-17(16)18)26-11-5-6-22(30)31/h8,10,12-13,18H,5-7,9,11H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t18-/m0/s1
InChIKeyUWYBANXPZJSFDR-SFHVURJKSA-N
MW470.52 g/mol
LogP3.14
Rot. Bonds9

About 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid (PubChem CID 71825880) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
PubChem CID71825880
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C25H30N2O7/c1-14(28)27-18-9-7-15-12-21(32-2)24(33-3)25(34-4)23(15)16-8-10-19(20(29)13-17(16)18)26-11-5-6-22(30)31/h8,10,12-13,18H,5-7,9,11H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t18-/m0/s1
InChIKeyUWYBANXPZJSFDR-SFHVURJKSA-N
XLogP3.14
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid
CID 163090470
3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide
CID 163087972
N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide
CID 75491855
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
N-[1,2,3-trimethoxy-10-[[4-(4-methylpiperazin-1-yl)-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163086716
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 97489230
(2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid
CID 6352930
6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-phenylhexanamide
CID 75491405
6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylhexanamide
CID 110210019
(2S,3R)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-methylpentanoic acid
CID 110206296

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid?
The IUPAC name of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid (CID 71825880) is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid?
The canonical SMILES for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid?
The InChIKey is UWYBANXPZJSFDR-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-14(28)27-18-9-7-15-12-21(32-2)24(33-3)25(34-4)23(15)16-8-10-19(20(29)13-17(16)18)26-11-5-6-22(30)31/h8,10,12-13,18H,5-7,9,11H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t18-/m0/s1.
What are the key properties of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid?
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid has a molecular weight of 470.52 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid is sourced from PubChem (CID 71825880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).