N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate

C108H117BrN24O23 — CID 158073842

About N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate

N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate (PubChem CID 158073842) has the molecular formula C108H117BrN24O23 and a molecular weight of 2199.17 g/mol. Its IUPAC name is N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate.

Molecular Properties

• Compound Name: N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate
• PubChem CID: 158073842
• Molecular Formula: C108H117BrN24O23
• Molecular Weight: 2199.17 g/mol
• Exact Mass: 2196.79
• IUPAC Name: N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate
• SMILES: CCOC(=O)c1cncc(Br)c1.CCOC(=O)c1cncc(N(CCN(CCN(c2cncc(C(C)=O)c2)c2cncc(C(=O)OCC)c2)c2cncc(C(C)=O)c2)CCN(c2cncc(C(C)=O)c2)c2cncc(C(=O)OCC)c2)c1.NCCCCCNCCN.O=C(O)c1cncc(N(CCN(CCN(c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)CCN(c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)c1
• InChI: InChI=1S/C51H54N10O9.C42H36N10O12.C8H8BrNO2.C7H19N3/c1-7-68-49(65)40-19-44(29-55-25-40)59(13-15-61(46-18-39(36(6)64)24-54-31-46)48-21-42(27-57-33-48)51(67)70-9-3)11-10-58(43-16-37(34(4)62)22-52-28-43)12-14-60(45-17-38(35(5)63)23-53-30-45)47-20-41(26-56-32-47)50(66)69-8-2;53-37(54)25-7-31(19-43-13-25)49(3-5-51(33-9-27(39(57)58)15-45-21-33)34-10-28(40(59)60)16-46-22-34)1-2-50(32-8-26(38(55)56)14-44-20-32)4-6-52(35-11-29(41(61)62)17-47-23-35)36-12-30(42(63)64)18-48-24-36;1-2-12-8(11)6-3-7(9)5-10-4-6;8-4-2-1-3-6-10-7-5-9/h16-33H,7-15H2,1-6H3;7-24H,1-6H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);3-5H,2H2,1H3;10H,1-9H2
• InChIKey: FMDCTOQTJIENNQ-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 637.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 54
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2199.17
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate?

The IUPAC name of N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate (CID 158073842) is N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate.

What is the SMILES notation for N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate?

The canonical SMILES for N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate is CCOC(=O)c1cncc(Br)c1.CCOC(=O)c1cncc(N(CCN(CCN(c2cncc(C(C)=O)c2)c2cncc(C(=O)OCC)c2)c2cncc(C(C)=O)c2)CCN(c2cncc(C(C)=O)c2)c2cncc(C(=O)OCC)c2)c1.NCCCCCNCCN.O=C(O)c1cncc(N(CCN(CCN(c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)CCN(c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)c1.

What is the InChIKey of N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate?

The InChIKey is FMDCTOQTJIENNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N10O9.C42H36N10O12.C8H8BrNO2.C7H19N3/c1-7-68-49(65)40-19-44(29-55-25-40)59(13-15-61(46-18-39(36(6)64)24-54-31-46)48-21-42(27-57-33-48)51(67)70-9-3)11-10-58(43-16-37(34(4)62)22-52-28-43)12-14-60(45-17-38(35(5)63)23-53-30-45)47-20-41(26-56-32-47)50(66)69-8-2;53-37(54)25-7-31(19-43-13-25)49(3-5-51(33-9-27(39(57)58)15-45-21-33)34-10-28(40(59)60)16-46-22-34)1-2-50(32-8-26(38(55)56)14-44-20-32)4-6-52(35-11-29(41(61)62)17-47-23-35)36-12-30(42(63)64)18-48-24-36;1-2-12-8(11)6-3-7(9)5-10-4-6;8-4-2-1-3-6-10-7-5-9/h16-33H,7-15H2,1-6H3;7-24H,1-6H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);3-5H,2H2,1H3;10H,1-9H2.

What are the key properties of N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate?

N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate has a molecular weight of 2199.17 g/mol, XLogP of 13.10, 54 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 158073842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).