(2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide

C24H44N10O6 — CID 10437957

About (2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide

(2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide (PubChem CID 10437957) has the molecular formula C24H44N10O6 and a molecular weight of 568.68 g/mol. Its IUPAC name is (2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide.

Molecular Properties

• Compound Name: (2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide
• PubChem CID: 10437957
• Molecular Formula: C24H44N10O6
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.34
• IUPAC Name: (2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide
• SMILES: [H]/N=C(\N)CCNC(=O)C[C@H](N)C[C@@H](O)CNC(=O)/C=C/C=C/C(=O)NC[C@H](O)C[C@@H](N)CC(=O)NCC/C(N)=N/[H]
• InChI: InChI=1S/C24H44N10O6/c25-15(11-23(39)31-7-5-19(27)28)9-17(35)13-33-21(37)3-1-2-4-22(38)34-14-18(36)10-16(26)12-24(40)32-8-6-20(29)30/h1-4,15-18,35-36H,5-14,25-26H2,(H3,27,28)(H3,29,30)(H,31,39)(H,32,40)(H,33,37)(H,34,38)/b3-1+,4-2+/t15-,16-,17-,18-/m1/s1
• InChIKey: XWHFEAAIGBZKCE-ROIPYEGRSA-N
• XLogP: -3.85
• TPSA: 308.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide?

The IUPAC name of (2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide (CID 10437957) is (2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide.

What is the SMILES notation for (2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide?

The canonical SMILES for (2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide is [H]/N=C(\N)CCNC(=O)C[C@H](N)C[C@@H](O)CNC(=O)/C=C/C=C/C(=O)NC[C@H](O)C[C@@H](N)CC(=O)NCC/C(N)=N/[H].

What is the InChIKey of (2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide?

The InChIKey is XWHFEAAIGBZKCE-ROIPYEGRSA-N. The full InChI is InChI=1S/C24H44N10O6/c25-15(11-23(39)31-7-5-19(27)28)9-17(35)13-33-21(37)3-1-2-4-22(38)34-14-18(36)10-16(26)12-24(40)32-8-6-20(29)30/h1-4,15-18,35-36H,5-14,25-26H2,(H3,27,28)(H3,29,30)(H,31,39)(H,32,40)(H,33,37)(H,34,38)/b3-1+,4-2+/t15-,16-,17-,18-/m1/s1.

What are the key properties of (2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide?

(2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide has a molecular weight of 568.68 g/mol, XLogP of -3.85, 21 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide is sourced from PubChem (CID 10437957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).