6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C52H58N10O8 — CID 145040663

About 6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 145040663) has the molecular formula C52H58N10O8 and a molecular weight of 951.10 g/mol. Its IUPAC name is 6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 145040663
• Molecular Formula: C52H58N10O8
• Molecular Weight: 951.10 g/mol
• Exact Mass: 950.44
• IUPAC Name: 6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: Cc1cccc2nc3cccc(C(=O)NCCN(C)CCCN(CCNC(=O)c4cccc5nc6cccc(C)c6nc45)Cc4ccc(OC5CC(O)CC(C(=O)O)O5)c(NC(=O)CCN)c4)c3nc12
• InChI: InChI=1S/C52H58N10O8/c1-31-9-4-13-37-46(31)59-48-35(11-6-15-39(48)56-37)50(65)54-21-25-61(3)23-8-24-62(26-22-55-51(66)36-12-7-16-40-49(36)60-47-32(2)10-5-14-38(47)57-40)30-33-17-18-42(41(27-33)58-44(64)19-20-53)69-45-29-34(63)28-43(70-45)52(67)68/h4-7,9-18,27,34,43,45,63H,8,19-26,28-30,53H2,1-3H3,(H,54,65)(H,55,66)(H,58,64)(H,67,68)
• InChIKey: FUBRHAJQACVAHU-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 247.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	951.10
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 145040663) is 6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is Cc1cccc2nc3cccc(C(=O)NCCN(C)CCCN(CCNC(=O)c4cccc5nc6cccc(C)c6nc45)Cc4ccc(OC5CC(O)CC(C(=O)O)O5)c(NC(=O)CCN)c4)c3nc12.

What is the InChIKey of 6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is FUBRHAJQACVAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N10O8/c1-31-9-4-13-37-46(31)59-48-35(11-6-15-39(48)56-37)50(65)54-21-25-61(3)23-8-24-62(26-22-55-51(66)36-12-7-16-40-49(36)60-47-32(2)10-5-14-38(47)57-40)30-33-17-18-42(41(27-33)58-44(64)19-20-53)69-45-29-34(63)28-43(70-45)52(67)68/h4-7,9-18,27,34,43,45,63H,8,19-26,28-30,53H2,1-3H3,(H,54,65)(H,55,66)(H,58,64)(H,67,68).

What are the key properties of 6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 951.10 g/mol, XLogP of 5.10, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-aminopropanoylamino)-4-[[3-[methyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]propyl-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]amino]methyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 145040663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).