(2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide

C39H41FN6O3 — CID 59819703

IUPAC(2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide
SMILESCc1ccccc1Oc1cccc(-c2nc3cc(C(=O)C4CCC(c5ccc(F)cc5)CC4)ccc3n2[C@@H](CCCN=C(N)N)C(N)=O)c1
InChIInChI=1S/C39H41FN6O3/c1-24-6-2-3-10-35(24)49-31-8-4-7-29(22-31)38-45-32-23-28(17-20-33(32)46(38)34(37(41)48)9-5-21-44-39(42)43)36(47)27-13-11-25(12-14-27)26-15-18-30(40)19-16-26/h2-4,6-8,10,15-20,22-23,25,27,34H,5,9,11-14,21H2,1H3,(H2,41,48)(H4,42,43,44)/t25?,27?,34-/m0/s1
InChIKeyUGGTUTFWNMMPKF-TZYCGWNQSA-N
MW660.79 g/mol
LogP7.18
Rot. Bonds12

About (2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide

(2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide (PubChem CID 59819703) has the molecular formula C39H41FN6O3 and a molecular weight of 660.79 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide
PubChem CID59819703
Molecular FormulaC39H41FN6O3
Molecular Weight660.79 g/mol
Exact Mass660.32
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide
SMILESCc1ccccc1Oc1cccc(-c2nc3cc(C(=O)C4CCC(c5ccc(F)cc5)CC4)ccc3n2[C@@H](CCCN=C(N)N)C(N)=O)c1
InChIInChI=1S/C39H41FN6O3/c1-24-6-2-3-10-35(24)49-31-8-4-7-29(22-31)38-45-32-23-28(17-20-33(32)46(38)34(37(41)48)9-5-21-44-39(42)43)36(47)27-13-11-25(12-14-27)26-15-18-30(40)19-16-26/h2-4,6-8,10,15-20,22-23,25,27,34H,5,9,11-14,21H2,1H3,(H2,41,48)(H4,42,43,44)/t25?,27?,34-/m0/s1
InChIKeyUGGTUTFWNMMPKF-TZYCGWNQSA-N
XLogP7.18
TPSA151.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide 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 (2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide (CID 59819703) is (2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide is Cc1ccccc1Oc1cccc(-c2nc3cc(C(=O)C4CCC(c5ccc(F)cc5)CC4)ccc3n2[C@@H](CCCN=C(N)N)C(N)=O)c1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide?
The InChIKey is UGGTUTFWNMMPKF-TZYCGWNQSA-N. The full InChI is InChI=1S/C39H41FN6O3/c1-24-6-2-3-10-35(24)49-31-8-4-7-29(22-31)38-45-32-23-28(17-20-33(32)46(38)34(37(41)48)9-5-21-44-39(42)43)36(47)27-13-11-25(12-14-27)26-15-18-30(40)19-16-26/h2-4,6-8,10,15-20,22-23,25,27,34H,5,9,11-14,21H2,1H3,(H2,41,48)(H4,42,43,44)/t25?,27?,34-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide?
(2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide has a molecular weight of 660.79 g/mol, XLogP of 7.18, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)cyclohexanecarbonyl]-2-[3-(2-methylphenoxy)phenyl]benzimidazol-1-yl]pentanamide is sourced from PubChem (CID 59819703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).