N-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide

C34H37F2N7O3 — CID 122555085

IUPACN-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide
SMILESCC(C)c1nc2c(F)c(F)c(-c3ccc(C[C@@H](C(N)=O)N(C(=O)C4CCC(CN)CC4)c4ccc5[nH]c(=O)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C34H37F2N7O3/c1-17(2)32-39-26-15-23(28(35)29(36)30(26)42-32)20-7-3-18(4-8-20)13-27(31(38)44)43(33(45)21-9-5-19(16-37)6-10-21)22-11-12-24-25(14-22)41-34(46)40-24/h3-4,7-8,11-12,14-15,17,19,21,27H,5-6,9-10,13,16,37H2,1-2H3,(H2,38,44)(H,39,42)(H2,40,41,46)/t19?,21?,27-/m0/s1
InChIKeyKXVAPWNZVNMJOD-GASOQUEOSA-N
MW629.71 g/mol
LogP5.00
Rot. Bonds9

About N-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide

N-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide (PubChem CID 122555085) has the molecular formula C34H37F2N7O3 and a molecular weight of 629.71 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide
PubChem CID122555085
Molecular FormulaC34H37F2N7O3
Molecular Weight629.71 g/mol
Exact Mass629.29
IUPAC NameN-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide
SMILESCC(C)c1nc2c(F)c(F)c(-c3ccc(C[C@@H](C(N)=O)N(C(=O)C4CCC(CN)CC4)c4ccc5[nH]c(=O)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C34H37F2N7O3/c1-17(2)32-39-26-15-23(28(35)29(36)30(26)42-32)20-7-3-18(4-8-20)13-27(31(38)44)43(33(45)21-9-5-19(16-37)6-10-21)22-11-12-24-25(14-22)41-34(46)40-24/h3-4,7-8,11-12,14-15,17,19,21,27H,5-6,9-10,13,16,37H2,1-2H3,(H2,38,44)(H,39,42)(H2,40,41,46)/t19?,21?,27-/m0/s1
InChIKeyKXVAPWNZVNMJOD-GASOQUEOSA-N
XLogP5.00
TPSA166.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.71
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide 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 N-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide (CID 122555085) is N-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide is CC(C)c1nc2c(F)c(F)c(-c3ccc(C[C@@H](C(N)=O)N(C(=O)C4CCC(CN)CC4)c4ccc5[nH]c(=O)[nH]c5c4)cc3)cc2[nH]1.
What is the InChIKey of N-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
The InChIKey is KXVAPWNZVNMJOD-GASOQUEOSA-N. The full InChI is InChI=1S/C34H37F2N7O3/c1-17(2)32-39-26-15-23(28(35)29(36)30(26)42-32)20-7-3-18(4-8-20)13-27(31(38)44)43(33(45)21-9-5-19(16-37)6-10-21)22-11-12-24-25(14-22)41-34(46)40-24/h3-4,7-8,11-12,14-15,17,19,21,27H,5-6,9-10,13,16,37H2,1-2H3,(H2,38,44)(H,39,42)(H2,40,41,46)/t19?,21?,27-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
N-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide has a molecular weight of 629.71 g/mol, XLogP of 5.00, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[4-(6,7-difluoro-2-propan-2-yl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 122555085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).