N-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide

C51H50N14O4S — CID 156851409

IUPACN-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide
SMILESCSc1ncc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc(-c2cccc(-c3ncc(NCCc4ccccc4)c(=O)n3CC(=O)NCc3ccc4nc(N)[nH]c4c3)c2)c2nc(N)[nH]c2c1
InChIInChI=1S/C51H50N14O4S/c1-70-51-59-28-42(55-20-18-32-11-6-3-7-12-32)48(69)65(51)30-44(67)57-26-34-21-37(45-40(23-34)62-50(53)63-45)35-13-8-14-36(24-35)46-58-27-41(54-19-17-31-9-4-2-5-10-31)47(68)64(46)29-43(66)56-25-33-15-16-38-39(22-33)61-49(52)60-38/h2-16,21-24,27-28,54-55H,17-20,25-26,29-30H2,1H3,(H,56,66)(H,57,67)(H3,52,60,61)(H3,53,62,63)
InChIKeyKJROSWGGAHADJB-UHFFFAOYSA-N
MW955.12 g/mol
LogP5.71
Rot. Bonds19

About N-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide

N-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide (PubChem CID 156851409) has the molecular formula C51H50N14O4S and a molecular weight of 955.12 g/mol. Its IUPAC name is N-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide
PubChem CID156851409
Molecular FormulaC51H50N14O4S
Molecular Weight955.12 g/mol
Exact Mass954.39
IUPAC NameN-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide
SMILESCSc1ncc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc(-c2cccc(-c3ncc(NCCc4ccccc4)c(=O)n3CC(=O)NCc3ccc4nc(N)[nH]c4c3)c2)c2nc(N)[nH]c2c1
InChIInChI=1S/C51H50N14O4S/c1-70-51-59-28-42(55-20-18-32-11-6-3-7-12-32)48(69)65(51)30-44(67)57-26-34-21-37(45-40(23-34)62-50(53)63-45)35-13-8-14-36(24-35)46-58-27-41(54-19-17-31-9-4-2-5-10-31)47(68)64(46)29-43(66)56-25-33-15-16-38-39(22-33)61-49(52)60-38/h2-16,21-24,27-28,54-55H,17-20,25-26,29-30H2,1H3,(H,56,66)(H,57,67)(H3,52,60,61)(H3,53,62,63)
InChIKeyKJROSWGGAHADJB-UHFFFAOYSA-N
XLogP5.71
TPSA261.44 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500955.12
LogP ≤ 55.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze N-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide?
The IUPAC name of N-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide (CID 156851409) is N-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide is CSc1ncc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc(-c2cccc(-c3ncc(NCCc4ccccc4)c(=O)n3CC(=O)NCc3ccc4nc(N)[nH]c4c3)c2)c2nc(N)[nH]c2c1.
What is the InChIKey of N-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide?
The InChIKey is KJROSWGGAHADJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50N14O4S/c1-70-51-59-28-42(55-20-18-32-11-6-3-7-12-32)48(69)65(51)30-44(67)57-26-34-21-37(45-40(23-34)62-50(53)63-45)35-13-8-14-36(24-35)46-58-27-41(54-19-17-31-9-4-2-5-10-31)47(68)64(46)29-43(66)56-25-33-15-16-38-39(22-33)61-49(52)60-38/h2-16,21-24,27-28,54-55H,17-20,25-26,29-30H2,1H3,(H,56,66)(H,57,67)(H3,52,60,61)(H3,53,62,63).
What are the key properties of N-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide?
N-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide has a molecular weight of 955.12 g/mol, XLogP of 5.71, 19 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3H-benzimidazol-5-yl)methyl]-2-[2-[3-[2-amino-6-[[[2-[2-methylsulfanyl-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetyl]amino]methyl]-1H-benzimidazol-4-yl]phenyl]-6-oxo-5-(2-phenylethylamino)pyrimidin-1-yl]acetamide is sourced from PubChem (CID 156851409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).