methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride

C26H43ClN4O3 — CID 57385078

About methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride

methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride (PubChem CID 57385078) has the molecular formula C26H43ClN4O3 and a molecular weight of 495.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
• PubChem CID: 57385078
• Molecular Formula: C26H43ClN4O3
• Molecular Weight: 495.11 g/mol
• Exact Mass: 494.30
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C2CCC(C3CCCCC3)CC2)[nH]1)C(C)C.Cl
• InChI: InChI=1S/C26H42N4O3.ClH/c1-17(2)23(29-26(32)33-3)25(31)30-15-7-10-22(30)24-27-16-21(28-24)20-13-11-19(12-14-20)18-8-5-4-6-9-18;/h16-20,22-23H,4-15H2,1-3H3,(H,27,28)(H,29,32);1H/t19?,20?,22-,23-;/m0./s1
• InChIKey: XFVWKCNZMJXINU-XJJHNFPNSA-N
• XLogP: 5.73
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.11
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride (CID 57385078) is methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C2CCC(C3CCCCC3)CC2)[nH]1)C(C)C.Cl.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?

The InChIKey is XFVWKCNZMJXINU-XJJHNFPNSA-N. The full InChI is InChI=1S/C26H42N4O3.ClH/c1-17(2)23(29-26(32)33-3)25(31)30-15-7-10-22(30)24-27-16-21(28-24)20-13-11-19(12-14-20)18-8-5-4-6-9-18;/h16-20,22-23H,4-15H2,1-3H3,(H,27,28)(H,29,32);1H/t19?,20?,22-,23-;/m0./s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?

methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride has a molecular weight of 495.11 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-(4-cyclohexylcyclohexyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 57385078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).