tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate

C44H58N8O6 — CID 122441524

IUPACtert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate
SMILESCc1nc(C(=O)NC2CCC(N(C)C)CC2)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C44H58N8O6/c1-26-34(20-22-36(47-26)40(54)48-31-15-17-32(18-16-31)51(5)6)29-11-7-27(8-12-29)23-38(39(45)53)52(33-19-21-35-37(24-33)50-42(56)49-35)41(55)30-13-9-28(10-14-30)25-46-43(57)58-44(2,3)4/h7-8,11-12,19-22,24,28,30-32,38H,9-10,13-18,23,25H2,1-6H3,(H2,45,53)(H,46,57)(H,48,54)(H2,49,50,56)/t28?,30?,31?,32?,38-/m0/s1
InChIKeyIAJAVOJKVJXENB-NVLXSVKTSA-N
MW795.00 g/mol
LogP5.59
Rot. Bonds12

About tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122441524) has the molecular formula C44H58N8O6 and a molecular weight of 795.00 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID122441524
Molecular FormulaC44H58N8O6
Molecular Weight795.00 g/mol
Exact Mass794.45
IUPAC Nametert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate
SMILESCc1nc(C(=O)NC2CCC(N(C)C)CC2)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C44H58N8O6/c1-26-34(20-22-36(47-26)40(54)48-31-15-17-32(18-16-31)51(5)6)29-11-7-27(8-12-29)23-38(39(45)53)52(33-19-21-35-37(24-33)50-42(56)49-35)41(55)30-13-9-28(10-14-30)25-46-43(57)58-44(2,3)4/h7-8,11-12,19-22,24,28,30-32,38H,9-10,13-18,23,25H2,1-6H3,(H2,45,53)(H,46,57)(H,48,54)(H2,49,50,56)/t28?,30?,31?,32?,38-/m0/s1
InChIKeyIAJAVOJKVJXENB-NVLXSVKTSA-N
XLogP5.59
TPSA195.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate (CID 122441524) is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate is Cc1nc(C(=O)NC2CCC(N(C)C)CC2)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is IAJAVOJKVJXENB-NVLXSVKTSA-N. The full InChI is InChI=1S/C44H58N8O6/c1-26-34(20-22-36(47-26)40(54)48-31-15-17-32(18-16-31)51(5)6)29-11-7-27(8-12-29)23-38(39(45)53)52(33-19-21-35-37(24-33)50-42(56)49-35)41(55)30-13-9-28(10-14-30)25-46-43(57)58-44(2,3)4/h7-8,11-12,19-22,24,28,30-32,38H,9-10,13-18,23,25H2,1-6H3,(H2,45,53)(H,46,57)(H,48,54)(H2,49,50,56)/t28?,30?,31?,32?,38-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 795.00 g/mol, XLogP of 5.59, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122441524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).