tert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate

C37H39N5O2 — CID 19417597

IUPACtert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H39N5O2/c1-7-12-33-40-34-24(2)21-27(35-38-30-15-10-11-16-31(30)41(35)6)22-32(34)42(33)23-25-17-19-26(20-18-25)28-13-8-9-14-29(28)39-36(43)44-37(3,4)5/h8-11,13-22H,7,12,23H2,1-6H3,(H,39,43)
InChIKeyQYASUWLDADWBLF-UHFFFAOYSA-N
MW585.75 g/mol
LogP8.91
Rot. Bonds7

About tert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate

tert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate (PubChem CID 19417597) has the molecular formula C37H39N5O2 and a molecular weight of 585.75 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate
PubChem CID19417597
Molecular FormulaC37H39N5O2
Molecular Weight585.75 g/mol
Exact Mass585.31
IUPAC Nametert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H39N5O2/c1-7-12-33-40-34-24(2)21-27(35-38-30-15-10-11-16-31(30)41(35)6)22-32(34)42(33)23-25-17-19-26(20-18-25)28-13-8-9-14-29(28)39-36(43)44-37(3,4)5/h8-11,13-22H,7,12,23H2,1-6H3,(H,39,43)
InChIKeyQYASUWLDADWBLF-UHFFFAOYSA-N
XLogP8.91
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate (CID 19417597) is tert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate?
The InChIKey is QYASUWLDADWBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O2/c1-7-12-33-40-34-24(2)21-27(35-38-30-15-10-11-16-31(30)41(35)6)22-32(34)42(33)23-25-17-19-26(20-18-25)28-13-8-9-14-29(28)39-36(43)44-37(3,4)5/h8-11,13-22H,7,12,23H2,1-6H3,(H,39,43).
What are the key properties of tert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate?
tert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate has a molecular weight of 585.75 g/mol, XLogP of 8.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 19417597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).