2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)

C66H72F12N10O16 — CID 46877435

About 2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)

2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) (PubChem CID 46877435) has the molecular formula C66H72F12N10O16 and a molecular weight of 1489.33 g/mol. Its IUPAC name is 2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 46877435
• Molecular Formula: C66H72F12N10O16
• Molecular Weight: 1489.33 g/mol
• Exact Mass: 1488.49
• IUPAC Name: 2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc2[nH]c3c(CNC(=O)CCC(N)C(=O)O)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CNC(=O)CCC(N)C(=O)O)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C58H68N10O8.4C2HF3O2/c1-75-41-3-7-49-43(29-41)53-45-33-67(21-15-37(45)27-39(55(53)63-49)31-61-51(69)9-5-47(59)57(71)72)25-23-65-17-11-35(12-18-65)36-13-19-66(20-14-36)24-26-68-22-16-38-28-40(32-62-52(70)10-6-48(60)58(73)74)56-54(46(38)34-68)44-30-42(76-2)4-8-50(44)64-56;4*3-2(4,5)1(6)7/h3-4,7-8,15-16,21-22,27-30,33-36,47-48H,5-6,9-14,17-20,23-26,31-32,59-60H2,1-2H3,(H4,61,62,69,70,71,72,73,74);4*(H,6,7)
• InChIKey: RMZKHODMBRMNDC-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 403.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1489.33
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) (CID 46877435) is 2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) is COc1ccc2[nH]c3c(CNC(=O)CCC(N)C(=O)O)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CNC(=O)CCC(N)C(=O)O)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RMZKHODMBRMNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68N10O8.4C2HF3O2/c1-75-41-3-7-49-43(29-41)53-45-33-67(21-15-37(45)27-39(55(53)63-49)31-61-51(69)9-5-47(59)57(71)72)25-23-65-17-11-35(12-18-65)36-13-19-66(20-14-36)24-26-68-22-16-38-28-40(32-62-52(70)10-6-48(60)58(73)74)56-54(46(38)34-68)44-30-42(76-2)4-8-50(44)64-56;4*3-2(4,5)1(6)7/h3-4,7-8,15-16,21-22,27-30,33-36,47-48H,5-6,9-14,17-20,23-26,31-32,59-60H2,1-2H3,(H4,61,62,69,70,71,72,73,74);4*(H,6,7).

What are the key properties of 2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)?

2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1489.33 g/mol, XLogP of 5.46, 21 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46877435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).