4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide

C30H36N8O3 — CID 144813486

About 4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 144813486) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 144813486
• Molecular Formula: C30H36N8O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
• SMILES: CN(C)c1ncc(-c2cccc(C[C@H](NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c2)cn1
• InChI: InChI=1S/C30H36N8O3/c1-38(2)29-32-16-22(17-33-29)21-5-3-4-19(12-21)13-26(35-27(39)20-8-6-18(15-31)7-9-20)28(40)34-23-10-11-24-25(14-23)37-30(41)36-24/h3-5,10-12,14,16-18,20,26H,6-9,13,15,31H2,1-2H3,(H,34,40)(H,35,39)(H2,36,37,41)/t18?,20?,26-/m0/s1
• InChIKey: POISITMIEPJGPE-OWRPTYIMSA-N
• XLogP: 2.81
• TPSA: 161.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide (CID 144813486) is 4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide is CN(C)c1ncc(-c2cccc(C[C@H](NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c2)cn1.

What is the InChIKey of 4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is POISITMIEPJGPE-OWRPTYIMSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-38(2)29-32-16-22(17-33-29)21-5-3-4-19(12-21)13-26(35-27(39)20-8-6-18(15-31)7-9-20)28(40)34-23-10-11-24-25(14-23)37-30(41)36-24/h3-5,10-12,14,16-18,20,26H,6-9,13,15,31H2,1-2H3,(H,34,40)(H,35,39)(H2,36,37,41)/t18?,20?,26-/m0/s1.

What are the key properties of 4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 2.81, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 144813486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).