2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide

C24H28N8O6 — CID 127030866

IUPAC2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide
SMILESNCC(N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)C(N)CN)cc1C2=O
InChIInChI=1S/C24H28N8O6/c25-7-17(27)23(37)29-9-19(33)31-11-1-3-13-15(5-11)22(36)14-4-2-12(6-16(14)21(13)35)32-20(34)10-30-24(38)18(28)8-26/h1-6,17-18H,7-10,25-28H2,(H,29,37)(H,30,38)(H,31,33)(H,32,34)
InChIKeyBSDHDQQLZAZTDH-UHFFFAOYSA-N
MW524.54 g/mol
LogP-2.86
Rot. Bonds10

About 2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide

2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide (PubChem CID 127030866) has the molecular formula C24H28N8O6 and a molecular weight of 524.54 g/mol. Its IUPAC name is 2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide.

Molecular Properties

Compound Name2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide
PubChem CID127030866
Molecular FormulaC24H28N8O6
Molecular Weight524.54 g/mol
Exact Mass524.21
IUPAC Name2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide
SMILESNCC(N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)C(N)CN)cc1C2=O
InChIInChI=1S/C24H28N8O6/c25-7-17(27)23(37)29-9-19(33)31-11-1-3-13-15(5-11)22(36)14-4-2-12(6-16(14)21(13)35)32-20(34)10-30-24(38)18(28)8-26/h1-6,17-18H,7-10,25-28H2,(H,29,37)(H,30,38)(H,31,33)(H,32,34)
InChIKeyBSDHDQQLZAZTDH-UHFFFAOYSA-N
XLogP-2.86
TPSA254.62 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 5-2.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide
CID 127031661
(2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide
CID 25107498
2-(2-methylpropylamino)-N-[7-[[2-(2-methylpropylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]acetamide
CID 44568765
2-(2-hydroxyethylamino)-N-[7-[[2-(2-hydroxyethylamino)acetyl]amino]-9-oxofluoren-2-yl]acetamide
CID 72696869
methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate
CID 71088026
(2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride
CID 119747283
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 84553428
2-amino-N-[2-(4-fluoroanilino)-2-oxoethyl]pentanamide
CID 119308727
(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81433320
[3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide
CID 10771147
(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 82962341

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide?
The IUPAC name of 2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide (CID 127030866) is 2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide.
What is the SMILES notation for 2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide?
The canonical SMILES for 2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide is NCC(N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)C(N)CN)cc1C2=O.
What is the InChIKey of 2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide?
The InChIKey is BSDHDQQLZAZTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O6/c25-7-17(27)23(37)29-9-19(33)31-11-1-3-13-15(5-11)22(36)14-4-2-12(6-16(14)21(13)35)32-20(34)10-30-24(38)18(28)8-26/h1-6,17-18H,7-10,25-28H2,(H,29,37)(H,30,38)(H,31,33)(H,32,34).
What are the key properties of 2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide?
2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide has a molecular weight of 524.54 g/mol, XLogP of -2.86, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-N-[2-[[6-[[2-(2,3-diaminopropanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]propanamide is sourced from PubChem (CID 127030866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).