tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate

C37H46N8O4 — CID 163695979

IUPACtert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)NCCNC(=O)OC(C)(C)C)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C37H46N8O4/c1-37(2,3)49-36(47)39-17-16-38-33(46)7-5-6-22-48-28-12-8-25(9-13-28)34-40-29-14-10-26(23-31(29)42-34)35-41-30-15-11-27(24-32(30)43-35)45-20-18-44(4)19-21-45/h8-15,23-24H,5-7,16-22H2,1-4H3,(H,38,46)(H,39,47)(H,40,42)(H,41,43)
InChIKeyWCVAHJWORPEQGQ-UHFFFAOYSA-N
MW666.83 g/mol
LogP5.72
Rot. Bonds12

About tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate

tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate (PubChem CID 163695979) has the molecular formula C37H46N8O4 and a molecular weight of 666.83 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate
PubChem CID163695979
Molecular FormulaC37H46N8O4
Molecular Weight666.83 g/mol
Exact Mass666.36
IUPAC Nametert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)NCCNC(=O)OC(C)(C)C)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C37H46N8O4/c1-37(2,3)49-36(47)39-17-16-38-33(46)7-5-6-22-48-28-12-8-25(9-13-28)34-40-29-14-10-26(23-31(29)42-34)35-41-30-15-11-27(24-32(30)43-35)45-20-18-44(4)19-21-45/h8-15,23-24H,5-7,16-22H2,1-4H3,(H,38,46)(H,39,47)(H,40,42)(H,41,43)
InChIKeyWCVAHJWORPEQGQ-UHFFFAOYSA-N
XLogP5.72
TPSA140.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate (CID 163695979) is tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate is CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)NCCNC(=O)OC(C)(C)C)cc6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate?
The InChIKey is WCVAHJWORPEQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N8O4/c1-37(2,3)49-36(47)39-17-16-38-33(46)7-5-6-22-48-28-12-8-25(9-13-28)34-40-29-14-10-26(23-31(29)42-34)35-41-30-15-11-27(24-32(30)43-35)45-20-18-44(4)19-21-45/h8-15,23-24H,5-7,16-22H2,1-4H3,(H,38,46)(H,39,47)(H,40,42)(H,41,43).
What are the key properties of tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate?
tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate has a molecular weight of 666.83 g/mol, XLogP of 5.72, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate is sourced from PubChem (CID 163695979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).