(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide

C24H30N6O4 — CID 54590172

About (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide

(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide (PubChem CID 54590172) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
• PubChem CID: 54590172
• Molecular Formula: C24H30N6O4
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.23
• IUPAC Name: (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
• SMILES: C[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@H](C)N)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C24H30N6O4/c1-13(25)23(33)29-11-9-27-17-7-8-18(28-10-12-30-24(34)14(2)26)20-19(17)21(31)15-5-3-4-6-16(15)22(20)32/h3-8,13-14,27-28H,9-12,25-26H2,1-2H3,(H,29,33)(H,30,34)/t13-,14-/m0/s1
• InChIKey: JMMUORYMZSKWFT-KBPBESRZSA-N
• XLogP: 0.21
• TPSA: 168.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide?

The IUPAC name of (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide (CID 54590172) is (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide is C[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@H](C)N)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide?

The InChIKey is JMMUORYMZSKWFT-KBPBESRZSA-N. The full InChI is InChI=1S/C24H30N6O4/c1-13(25)23(33)29-11-9-27-17-7-8-18(28-10-12-30-24(34)14(2)26)20-19(17)21(31)15-5-3-4-6-16(15)22(20)32/h3-8,13-14,27-28H,9-12,25-26H2,1-2H3,(H,29,33)(H,30,34)/t13-,14-/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide?

(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide has a molecular weight of 466.54 g/mol, XLogP of 0.21, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide is sourced from PubChem (CID 54590172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).