2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide

C26H32N8O6 — CID 127031661

About 2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide

2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide (PubChem CID 127031661) has the molecular formula C26H32N8O6 and a molecular weight of 552.59 g/mol. Its IUPAC name is 2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide.

Molecular Properties

• Compound Name: 2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide
• PubChem CID: 127031661
• Molecular Formula: C26H32N8O6
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.24
• IUPAC Name: 2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide
• SMILES: NCCC(N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)C(N)CCN)cc1C2=O
• InChI: InChI=1S/C26H32N8O6/c27-7-5-19(29)25(39)31-11-21(35)33-13-1-3-15-17(9-13)24(38)16-4-2-14(10-18(16)23(15)37)34-22(36)12-32-26(40)20(30)6-8-28/h1-4,9-10,19-20H,5-8,11-12,27-30H2,(H,31,39)(H,32,40)(H,33,35)(H,34,36)
• InChIKey: JNIXHIGITWMSMP-UHFFFAOYSA-N
• XLogP: -2.08
• TPSA: 254.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide?

The IUPAC name of 2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide (CID 127031661) is 2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide.

What is the SMILES notation for 2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide?

The canonical SMILES for 2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide is NCCC(N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)C(N)CCN)cc1C2=O.

What is the InChIKey of 2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide?

The InChIKey is JNIXHIGITWMSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O6/c27-7-5-19(29)25(39)31-11-21(35)33-13-1-3-15-17(9-13)24(38)16-4-2-14(10-18(16)23(15)37)34-22(36)12-32-26(40)20(30)6-8-28/h1-4,9-10,19-20H,5-8,11-12,27-30H2,(H,31,39)(H,32,40)(H,33,35)(H,34,36).

What are the key properties of 2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide?

2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide has a molecular weight of 552.59 g/mol, XLogP of -2.08, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-N-[2-[[6-[[2-(2,4-diaminobutanoylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]butanamide is sourced from PubChem (CID 127031661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).