N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate

C99H138N26O10S2 — CID 163758919

About N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate

N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 163758919) has the molecular formula C99H138N26O10S2 and a molecular weight of 1916.50 g/mol. Its IUPAC name is N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 163758919
• Molecular Formula: C99H138N26O10S2
• Molecular Weight: 1916.50 g/mol
• Exact Mass: 1915.05
• IUPAC Name: N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CCCCCC(=O)Nc1cccc(CN(Cc2ncc[nH]2)Cc2ccc(CN(Cc3cccc(NC(=O)CCCCC)n3)Cc3ncc[nH]3)c3sc(NCCOCCOCCN)nc23)n1.CCCCCC(=O)Nc1cccc(CN(Cc2ncc[nH]2)Cc2ccc(CN(Cc3cccc(NC(=O)CCCCC)n3)Cc3ncc[nH]3)c3sc(NCCOCCOCCNC(=O)OC(C)(C)C)nc23)n1
• InChI: InChI=1S/C52H73N13O6S.C47H65N13O4S/c1-6-8-10-18-46(66)61-42-16-12-14-40(59-42)34-64(36-44-53-22-23-54-44)32-38-20-21-39(49-48(38)63-50(72-49)57-26-28-69-30-31-70-29-27-58-51(68)71-52(3,4)5)33-65(37-45-55-24-25-56-45)35-41-15-13-17-43(60-41)62-47(67)19-11-9-7-2;1-3-5-7-15-43(61)56-39-13-9-11-37(54-39)31-59(33-41-49-20-21-50-41)29-35-17-18-36(46-45(35)58-47(65-46)53-24-26-64-28-27-63-25-19-48)30-60(34-42-51-22-23-52-42)32-38-12-10-14-40(55-38)57-44(62)16-8-6-4-2/h12-17,20-25H,6-11,18-19,26-37H2,1-5H3,(H,53,54)(H,55,56)(H,57,63)(H,58,68)(H,59,61,66)(H,60,62,67);9-14,17-18,20-23H,3-8,15-16,19,24-34,48H2,1-2H3,(H,49,50)(H,51,52)(H,53,58)(H,54,56,61)(H,55,57,62)
• InChIKey: LWMGDDWPCQEFFC-UHFFFAOYSA-N
• XLogP: 16.32
• TPSA: 446.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 63
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1916.50
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 163758919) is N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate is CCCCCC(=O)Nc1cccc(CN(Cc2ncc[nH]2)Cc2ccc(CN(Cc3cccc(NC(=O)CCCCC)n3)Cc3ncc[nH]3)c3sc(NCCOCCOCCN)nc23)n1.CCCCCC(=O)Nc1cccc(CN(Cc2ncc[nH]2)Cc2ccc(CN(Cc3cccc(NC(=O)CCCCC)n3)Cc3ncc[nH]3)c3sc(NCCOCCOCCNC(=O)OC(C)(C)C)nc23)n1.

What is the InChIKey of N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is LWMGDDWPCQEFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H73N13O6S.C47H65N13O4S/c1-6-8-10-18-46(66)61-42-16-12-14-40(59-42)34-64(36-44-53-22-23-54-44)32-38-20-21-39(49-48(38)63-50(72-49)57-26-28-69-30-31-70-29-27-58-51(68)71-52(3,4)5)33-65(37-45-55-24-25-56-45)35-41-15-13-17-43(60-41)62-47(67)19-11-9-7-2;1-3-5-7-15-43(61)56-39-13-9-11-37(54-39)31-59(33-41-49-20-21-50-41)29-35-17-18-36(46-45(35)58-47(65-46)53-24-26-64-28-27-63-25-19-48)30-60(34-42-51-22-23-52-42)32-38-12-10-14-40(55-38)57-44(62)16-8-6-4-2/h12-17,20-25H,6-11,18-19,26-37H2,1-5H3,(H,53,54)(H,55,56)(H,57,63)(H,58,68)(H,59,61,66)(H,60,62,67);9-14,17-18,20-23H,3-8,15-16,19,24-34,48H2,1-2H3,(H,49,50)(H,51,52)(H,53,58)(H,54,56,61)(H,55,57,62).

What are the key properties of N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate?

N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1916.50 g/mol, XLogP of 16.32, 63 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 163758919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).