tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate

C41H48FN7O5 — CID 122555130

IUPACtert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate
SMILESCc1c(-c2ccc(C[C@H](N)C(=O)N(C(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc2[nH]c(C3CCC3)nc2c1F
InChIInChI=1S/C41H48FN7O5/c1-22-29(20-33-35(34(22)42)48-36(45-33)26-6-5-7-26)25-12-8-23(9-13-25)18-30(43)38(51)49(28-16-17-31-32(19-28)47-39(52)46-31)37(50)27-14-10-24(11-15-27)21-44-40(53)54-41(2,3)4/h8-9,12-13,16-17,19-20,24,26-27,30H,5-7,10-11,14-15,18,21,43H2,1-4H3,(H,44,53)(H,45,48)(H2,46,47,52)/t24?,27?,30-/m0/s1
InChIKeyKDBLSZFURKICEQ-LMXSBEAKSA-N
MW737.88 g/mol
LogP6.88
Rot. Bonds9

About tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122555130) has the molecular formula C41H48FN7O5 and a molecular weight of 737.88 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID122555130
Molecular FormulaC41H48FN7O5
Molecular Weight737.88 g/mol
Exact Mass737.37
IUPAC Nametert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate
SMILESCc1c(-c2ccc(C[C@H](N)C(=O)N(C(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc2[nH]c(C3CCC3)nc2c1F
InChIInChI=1S/C41H48FN7O5/c1-22-29(20-33-35(34(22)42)48-36(45-33)26-6-5-7-26)25-12-8-23(9-13-25)18-30(43)38(51)49(28-16-17-31-32(19-28)47-39(52)46-31)37(50)27-14-10-24(11-15-27)21-44-40(53)54-41(2,3)4/h8-9,12-13,16-17,19-20,24,26-27,30H,5-7,10-11,14-15,18,21,43H2,1-4H3,(H,44,53)(H,45,48)(H2,46,47,52)/t24?,27?,30-/m0/s1
InChIKeyKDBLSZFURKICEQ-LMXSBEAKSA-N
XLogP6.88
TPSA179.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.88
LogP ≤ 56.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate (CID 122555130) is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate is Cc1c(-c2ccc(C[C@H](N)C(=O)N(C(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc2[nH]c(C3CCC3)nc2c1F.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is KDBLSZFURKICEQ-LMXSBEAKSA-N. The full InChI is InChI=1S/C41H48FN7O5/c1-22-29(20-33-35(34(22)42)48-36(45-33)26-6-5-7-26)25-12-8-23(9-13-25)18-30(43)38(51)49(28-16-17-31-32(19-28)47-39(52)46-31)37(50)27-14-10-24(11-15-27)21-44-40(53)54-41(2,3)4/h8-9,12-13,16-17,19-20,24,26-27,30H,5-7,10-11,14-15,18,21,43H2,1-4H3,(H,44,53)(H,45,48)(H2,46,47,52)/t24?,27?,30-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 737.88 g/mol, XLogP of 6.88, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122555130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).