3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide

C28H36N4O4 — CID 57403934

IUPAC3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
SMILESCC(C)CNCCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CCNCC(C)C)cccc1C2=O
InChIInChI=1S/C28H36N4O4/c1-17(2)15-29-13-11-23(33)31-21-9-5-7-19-25(21)28(36)26-20(27(19)35)8-6-10-22(26)32-24(34)12-14-30-16-18(3)4/h5-10,17-18,29-30H,11-16H2,1-4H3,(H,31,33)(H,32,34)
InChIKeyLMAVTXWMLJINJK-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.61
Rot. Bonds12

About 3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide

3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide (PubChem CID 57403934) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide.

Molecular Properties

Compound Name3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
PubChem CID57403934
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
SMILESCC(C)CNCCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CCNCC(C)C)cccc1C2=O
InChIInChI=1S/C28H36N4O4/c1-17(2)15-29-13-11-23(33)31-21-9-5-7-19-25(21)28(36)26-20(27(19)35)8-6-10-22(26)32-24(34)12-14-30-16-18(3)4/h5-10,17-18,29-30H,11-16H2,1-4H3,(H,31,33)(H,32,34)
InChIKeyLMAVTXWMLJINJK-UHFFFAOYSA-N
XLogP3.61
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-hydroxyethylamino)-N-[5-[3-(2-hydroxyethylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 102155791
N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
3-(2-methylpropylamino)-N-(2-propan-2-yloxyphenyl)propanamide
CID 109012857
3-(1-methylpyrrolidin-1-ium-1-yl)-N-[8-[3-(1-methylpyrrolidin-1-ium-1-yl)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide diiodide
CID 10652779
N-(4-methylphenyl)-3-(2-methylpropylamino)propanamide
CID 109012816
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
6-bromo-N-(9,10-dioxoanthracen-1-yl)hexanamide
CID 44614049
methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate
CID 46244695
4-amino-N-[5-(4-aminobutanoylamino)-9,10-dioxoanthracen-1-yl]butanamide
CID 102155792
3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide
CID 109012916
N-(2,5-dichlorophenyl)-3-(2-methylpropylamino)propanamide
CID 109012904
N-(9,10-dioxoanthracen-1-yl)-3-(4-methoxyphenyl)propanamide
CID 3318461

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide?
The IUPAC name of 3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide (CID 57403934) is 3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide.
What is the SMILES notation for 3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide?
The canonical SMILES for 3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide is CC(C)CNCCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CCNCC(C)C)cccc1C2=O.
What is the InChIKey of 3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide?
The InChIKey is LMAVTXWMLJINJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-17(2)15-29-13-11-23(33)31-21-9-5-7-19-25(21)28(36)26-20(27(19)35)8-6-10-22(26)32-24(34)12-14-30-16-18(3)4/h5-10,17-18,29-30H,11-16H2,1-4H3,(H,31,33)(H,32,34).
What are the key properties of 3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide?
3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide has a molecular weight of 492.62 g/mol, XLogP of 3.61, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylamino)-N-[8-[3-(2-methylpropylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide is sourced from PubChem (CID 57403934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).