tert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate

C42H45N7O6 — CID 155602870

IUPACtert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
InChIInChI=1S/C42H45N7O6/c1-42(2,3)55-41(53)44-19-22-54-26-37(50)45-30-13-14-35-36(23-30)49(40(52)47-35)31-16-20-48(21-17-31)25-27-9-11-29(12-10-27)38-32(28-7-5-4-6-8-28)24-33-34(46-38)15-18-43-39(33)51/h4-15,18,23-24,31H,16-17,19-22,25-26H2,1-3H3,(H,43,51)(H,44,53)(H,45,50)(H,47,52)
InChIKeyDMRODQCVPQYPSN-UHFFFAOYSA-N
MW743.87 g/mol
LogP6.22
Rot. Bonds11

About tert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate (PubChem CID 155602870) has the molecular formula C42H45N7O6 and a molecular weight of 743.87 g/mol. Its IUPAC name is tert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate
PubChem CID155602870
Molecular FormulaC42H45N7O6
Molecular Weight743.87 g/mol
Exact Mass743.34
IUPAC Nametert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
InChIInChI=1S/C42H45N7O6/c1-42(2,3)55-41(53)44-19-22-54-26-37(50)45-30-13-14-35-36(23-30)49(40(52)47-35)31-16-20-48(21-17-31)25-27-9-11-29(12-10-27)38-32(28-7-5-4-6-8-28)24-33-34(46-38)15-18-43-39(33)51/h4-15,18,23-24,31H,16-17,19-22,25-26H2,1-3H3,(H,43,51)(H,44,53)(H,45,50)(H,47,52)
InChIKeyDMRODQCVPQYPSN-UHFFFAOYSA-N
XLogP6.22
TPSA163.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.87
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate (CID 155602870) is tert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1.
What is the InChIKey of tert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate?
The InChIKey is DMRODQCVPQYPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N7O6/c1-42(2,3)55-41(53)44-19-22-54-26-37(50)45-30-13-14-35-36(23-30)49(40(52)47-35)31-16-20-48(21-17-31)25-27-9-11-29(12-10-27)38-32(28-7-5-4-6-8-28)24-33-34(46-38)15-18-43-39(33)51/h4-15,18,23-24,31H,16-17,19-22,25-26H2,1-3H3,(H,43,51)(H,44,53)(H,45,50)(H,47,52).
What are the key properties of tert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate has a molecular weight of 743.87 g/mol, XLogP of 6.22, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-oxo-2-[[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 155602870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).