2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid

C98H110N14O16 — CID 177466866

About 2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid

2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid (PubChem CID 177466866) has the molecular formula C98H110N14O16 and a molecular weight of 1740.04 g/mol. Its IUPAC name is 2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid
• PubChem CID: 177466866
• Molecular Formula: C98H110N14O16
• Molecular Weight: 1740.04 g/mol
• Exact Mass: 1738.82
• IUPAC Name: 2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid
• SMILES: NC(CCCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)NCCCCC(NC(=O)C(N)CCCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)NCCCCC(NC(=O)C(CCCCNC(=O)C(N)CCCCNc1cccc2c1C(=O)c1ccccc1C2=O)NC(=O)C(N)CCCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O
• InChI: InChI=1S/C98H110N14O16/c99-69(39-9-16-50-103-73-46-23-35-65-80(73)88(117)61-31-5-1-27-57(61)84(65)113)92(121)107-54-20-13-43-77(110-94(123)71(101)41-11-18-52-105-75-48-25-37-67-82(75)90(119)63-33-7-3-29-59(63)86(67)115)96(125)109-56-22-15-45-79(98(127)128)112-97(126)78(111-95(124)72(102)42-12-19-53-106-76-49-26-38-68-83(76)91(120)64-34-8-4-30-60(64)87(68)116)44-14-21-55-108-93(122)70(100)40-10-17-51-104-74-47-24-36-66-81(74)89(118)62-32-6-2-28-58(62)85(66)114/h1-8,23-38,46-49,69-72,77-79,103-106H,9-22,39-45,50-56,99-102H2,(H,107,121)(H,108,122)(H,109,125)(H,110,123)(H,111,124)(H,112,126)(H,127,128)
• InChIKey: OSGXKROTIOKOAR-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 500.66 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 49
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1740.04
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

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 2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid?

The IUPAC name of 2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid (CID 177466866) is 2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid.

What is the SMILES notation for 2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid?

The canonical SMILES for 2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid is NC(CCCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)NCCCCC(NC(=O)C(N)CCCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)NCCCCC(NC(=O)C(CCCCNC(=O)C(N)CCCCNc1cccc2c1C(=O)c1ccccc1C2=O)NC(=O)C(N)CCCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O.

What is the InChIKey of 2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid?

The InChIKey is OSGXKROTIOKOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H110N14O16/c99-69(39-9-16-50-103-73-46-23-35-65-80(73)88(117)61-31-5-1-27-57(61)84(65)113)92(121)107-54-20-13-43-77(110-94(123)71(101)41-11-18-52-105-75-48-25-37-67-82(75)90(119)63-33-7-3-29-59(63)86(67)115)96(125)109-56-22-15-45-79(98(127)128)112-97(126)78(111-95(124)72(102)42-12-19-53-106-76-49-26-38-68-83(76)91(120)64-34-8-4-30-60(64)87(68)116)44-14-21-55-108-93(122)70(100)40-10-17-51-104-74-47-24-36-66-81(74)89(118)62-32-6-2-28-58(62)85(66)114/h1-8,23-38,46-49,69-72,77-79,103-106H,9-22,39-45,50-56,99-102H2,(H,107,121)(H,108,122)(H,109,125)(H,110,123)(H,111,124)(H,112,126)(H,127,128).

What are the key properties of 2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid?

2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid has a molecular weight of 1740.04 g/mol, XLogP of 8.93, 49 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[2,6-bis[[2-amino-6-[(9,10-dioxoanthracen-1-yl)amino]hexanoyl]amino]hexanoylamino]hexanoic acid is sourced from PubChem (CID 177466866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).