8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide

C153H214N34O18 — CID 159143891

About 8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide

8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide (PubChem CID 159143891) has the molecular formula C153H214N34O18 and a molecular weight of 2817.61 g/mol. Its IUPAC name is 8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide.

Molecular Properties

• Compound Name: 8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide
• PubChem CID: 159143891
• Molecular Formula: C153H214N34O18
• Molecular Weight: 2817.61 g/mol
• Exact Mass: 2815.69
• IUPAC Name: 8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide
• SMILES: C#CCCCC(=O)NCC1O[C@H](O[C@@H]2C(N)C[C@@H](N)[C@@H](O[C@@H]3C[C@H](CO)[C@H](C)C(N)C3O)C2O)[C@@H](O)C(O)[C@@H]1O.CN1CCN(c2ccc3nc(-c4cc(C(C)(C)C)c(OCCC(=O)CCCCCN=[N+]=[N-])c(C(C)(C)C)c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4cc(C(C)(C)C)c(OCCCC(=O)CCCCN=[N+]=[N-])c(C(C)(C)C)c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc(OCCCC(=O)CCCCN=[N+]=[N-])cc4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)CCCCN=[N+]=[N-])c6)[nH]c5c4)[nH]c3c2)CC1
• InChI: InChI=1S/2C34H49N7O2.C33H37N9O2.C26H33N7O2.C26H46N4O10/c1-33(2,3)27-21-24(32-37-29-14-13-25(23-30(29)38-32)41-18-16-40(7)17-19-41)22-28(34(4,5)6)31(27)43-20-10-12-26(42)11-8-9-15-36-39-35;1-33(2,3)27-21-24(32-37-29-13-12-25(23-30(29)38-32)41-18-16-40(7)17-19-41)22-28(34(4,5)6)31(27)43-20-14-26(42)11-9-8-10-15-36-39-35;1-41-15-17-42(18-16-41)25-11-13-29-31(22-25)39-33(37-29)24-10-12-28-30(21-24)38-32(36-28)23-6-4-9-27(20-23)44-19-5-8-26(43)7-2-3-14-35-40-34;1-32-14-16-33(17-15-32)21-9-12-24-25(19-21)30-26(29-24)20-7-10-23(11-8-20)35-18-4-6-22(34)5-2-3-13-28-31-27;1-3-4-5-6-17(32)30-9-16-20(34)21(35)22(36)26(39-16)40-25-14(28)8-13(27)24(23(25)37)38-15-7-12(10-31)11(2)18(29)19(15)33/h13-14,21-23H,8-12,15-20H2,1-7H3,(H,37,38);12-13,21-23H,8-11,14-20H2,1-7H3,(H,37,38);4,6,9-13,20-22H,2-3,5,7-8,14-19H2,1H3,(H,36,38)(H,37,39);7-12,19H,2-6,13-18H2,1H3,(H,29,30);1,11-16,18-26,31,33-37H,4-10,27-29H2,2H3,(H,30,32)/t;;;;11-,12+,13+,14?,15+,16?,18?,19?,20+,21?,22-,23?,24+,25+,26+/m....0/s1
• InChIKey: KILAFIRNSXTCTD-LYZAMMCLSA-N
• XLogP: 23.10
• TPSA: 725.79 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 38
• Rotatable Bonds: 59
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2817.61
LogP ≤ 5	23.10
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide?

The IUPAC name of 8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide (CID 159143891) is 8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide.

What is the SMILES notation for 8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide?

The canonical SMILES for 8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide is C#CCCCC(=O)NCC1O[C@H](O[C@@H]2C(N)C[C@@H](N)[C@@H](O[C@@H]3C[C@H](CO)[C@H](C)C(N)C3O)C2O)[C@@H](O)C(O)[C@@H]1O.CN1CCN(c2ccc3nc(-c4cc(C(C)(C)C)c(OCCC(=O)CCCCCN=[N+]=[N-])c(C(C)(C)C)c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4cc(C(C)(C)C)c(OCCCC(=O)CCCCN=[N+]=[N-])c(C(C)(C)C)c4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc(OCCCC(=O)CCCCN=[N+]=[N-])cc4)[nH]c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)CCCCN=[N+]=[N-])c6)[nH]c5c4)[nH]c3c2)CC1.

What is the InChIKey of 8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide?

The InChIKey is KILAFIRNSXTCTD-LYZAMMCLSA-N. The full InChI is InChI=1S/2C34H49N7O2.C33H37N9O2.C26H33N7O2.C26H46N4O10/c1-33(2,3)27-21-24(32-37-29-14-13-25(23-30(29)38-32)41-18-16-40(7)17-19-41)22-28(34(4,5)6)31(27)43-20-10-12-26(42)11-8-9-15-36-39-35;1-33(2,3)27-21-24(32-37-29-13-12-25(23-30(29)38-32)41-18-16-40(7)17-19-41)22-28(34(4,5)6)31(27)43-20-14-26(42)11-9-8-10-15-36-39-35;1-41-15-17-42(18-16-41)25-11-13-29-31(22-25)39-33(37-29)24-10-12-28-30(21-24)38-32(36-28)23-6-4-9-27(20-23)44-19-5-8-26(43)7-2-3-14-35-40-34;1-32-14-16-33(17-15-32)21-9-12-24-25(19-21)30-26(29-24)20-7-10-23(11-8-20)35-18-4-6-22(34)5-2-3-13-28-31-27;1-3-4-5-6-17(32)30-9-16-20(34)21(35)22(36)26(39-16)40-25-14(28)8-13(27)24(23(25)37)38-15-7-12(10-31)11(2)18(29)19(15)33/h13-14,21-23H,8-12,15-20H2,1-7H3,(H,37,38);12-13,21-23H,8-11,14-20H2,1-7H3,(H,37,38);4,6,9-13,20-22H,2-3,5,7-8,14-19H2,1H3,(H,36,38)(H,37,39);7-12,19H,2-6,13-18H2,1H3,(H,29,30);1,11-16,18-26,31,33-37H,4-10,27-29H2,2H3,(H,30,32)/t;;;;11-,12+,13+,14?,15+,16?,18?,19?,20+,21?,22-,23?,24+,25+,26+/m....0/s1.

What are the key properties of 8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide?

8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide has a molecular weight of 2817.61 g/mol, XLogP of 23.10, 59 rotatable bonds, 15 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-3-one;8-azido-1-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]octan-4-one;8-azido-1-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]octan-4-one;N-[[(3S,5S,6R)-6-[(1R,3R,4R)-4,6-diamino-3-[(1R,4S,5S)-3-amino-2-hydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide is sourced from PubChem (CID 159143891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).