N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide

C54H83ClN14O9 — CID 91126313

About N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide

N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide (PubChem CID 91126313) has the molecular formula C54H83ClN14O9 and a molecular weight of 1107.80 g/mol. Its IUPAC name is N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide.

Molecular Properties

• Compound Name: N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide
• PubChem CID: 91126313
• Molecular Formula: C54H83ClN14O9
• Molecular Weight: 1107.80 g/mol
• Exact Mass: 1106.62
• IUPAC Name: N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide
• SMILES: CCCCc1nc(Cl)c(CNC(=O)COCC(=O)NCCOCCOCCNC(=O)CCCC(=O)NCCC(CCNC(C)(C)/C(C)=N/O)CCNC(C)(C)/C(C)=N/O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C54H83ClN14O9/c1-8-9-15-46-62-51(55)45(69(46)35-41-18-20-42(21-19-41)43-13-10-11-14-44(43)52-63-67-68-64-52)34-59-50(73)37-78-36-49(72)58-29-31-77-33-32-76-30-28-57-48(71)17-12-16-47(70)56-25-22-40(23-26-60-53(4,5)38(2)65-74)24-27-61-54(6,7)39(3)66-75/h10-11,13-14,18-21,40,60-61,74-75H,8-9,12,15-17,22-37H2,1-7H3,(H,56,70)(H,57,71)(H,58,72)(H,59,73)(H,63,64,67,68)/b65-38+,66-39+
• InChIKey: KKHOFGHNPTUFQP-CNQHLXRSSA-N
• XLogP: 5.18
• TPSA: 305.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1107.80
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?

The IUPAC name of N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide (CID 91126313) is N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide.

What is the SMILES notation for N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?

The canonical SMILES for N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide is CCCCc1nc(Cl)c(CNC(=O)COCC(=O)NCCOCCOCCNC(=O)CCCC(=O)NCCC(CCNC(C)(C)/C(C)=N/O)CCNC(C)(C)/C(C)=N/O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?

The InChIKey is KKHOFGHNPTUFQP-CNQHLXRSSA-N. The full InChI is InChI=1S/C54H83ClN14O9/c1-8-9-15-46-62-51(55)45(69(46)35-41-18-20-42(21-19-41)43-13-10-11-14-44(43)52-63-67-68-64-52)34-59-50(73)37-78-36-49(72)58-29-31-77-33-32-76-30-28-57-48(71)17-12-16-47(70)56-25-22-40(23-26-60-53(4,5)38(2)65-74)24-27-61-54(6,7)39(3)66-75/h10-11,13-14,18-21,40,60-61,74-75H,8-9,12,15-17,22-37H2,1-7H3,(H,56,70)(H,57,71)(H,58,72)(H,59,73)(H,63,64,67,68)/b65-38+,66-39+.

What are the key properties of N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide?

N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide has a molecular weight of 1107.80 g/mol, XLogP of 5.18, 39 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-N-[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide is sourced from PubChem (CID 91126313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).