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

C24H31N5O3 — CID 58315942

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

methyl N-[(2S)-1-[(2S)-2-[5-(1,4-dimethylindol-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58315942) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-(1,4-dimethylindol-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-(1,4-dimethylindol-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58315942
• Molecular Formula: C24H31N5O3
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.24
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-(1,4-dimethylindol-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)c3ccn(C)c23)[nH]1)C(C)C
• InChI: InChI=1S/C24H31N5O3/c1-14(2)20(27-24(31)32-5)23(30)29-11-6-7-19(29)22-25-13-18(26-22)17-9-8-15(3)16-10-12-28(4)21(16)17/h8-10,12-14,19-20H,6-7,11H2,1-5H3,(H,25,26)(H,27,31)/t19-,20-/m0/s1
• InChIKey: NIRIEBYCMFZIKH-PMACEKPBSA-N
• XLogP: 3.92
• TPSA: 92.25 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	437.54
LogP ≤ 5	3.92
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-(1,4-dimethylindol-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-(1,4-dimethylindol-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58315942) is methyl N-[(2S)-1-[(2S)-2-[5-(1,4-dimethylindol-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-(1,4-dimethylindol-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-(1,4-dimethylindol-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)c3ccn(C)c23)[nH]1)C(C)C.

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

The InChIKey is NIRIEBYCMFZIKH-PMACEKPBSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-14(2)20(27-24(31)32-5)23(30)29-11-6-7-19(29)22-25-13-18(26-22)17-9-8-15(3)16-10-12-28(4)21(16)17/h8-10,12-14,19-20H,6-7,11H2,1-5H3,(H,25,26)(H,27,31)/t19-,20-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-(1,4-dimethylindol-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 437.54 g/mol, XLogP of 3.92, 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-(1,4-dimethylindol-7-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58315942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).