methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C24H30N4O4 — CID 58316198

About methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58316198) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58316198
• Molecular Formula: C24H30N4O4
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.23
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C)c3cc(C)oc23)[nH]1)C(C)C
• InChI: InChI=1S/C24H30N4O4/c1-13(2)20(27-24(30)31-5)23(29)28-10-6-7-19(28)22-25-12-18(26-22)16-9-8-14(3)17-11-15(4)32-21(16)17/h8-9,11-13,19-20H,6-7,10H2,1-5H3,(H,25,26)(H,27,30)/t19-,20-/m0/s1
• InChIKey: PLIXDLTVJJKFQZ-PMACEKPBSA-N
• XLogP: 4.48
• TPSA: 100.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58316198) is methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C)c3cc(C)oc23)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PLIXDLTVJJKFQZ-PMACEKPBSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-13(2)20(27-24(30)31-5)23(29)28-10-6-7-19(28)22-25-12-18(26-22)16-9-8-14(3)17-11-15(4)32-21(16)17/h8-9,11-13,19-20H,6-7,10H2,1-5H3,(H,25,26)(H,27,30)/t19-,20-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 438.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dimethyl-1-benzofuran-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58316198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).