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

C20H27N5O3 — CID 71580308

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

methyl N-[(2S)-1-[(2S)-2-[5-(4-aminophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71580308) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-(4-aminophenyl)-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-(4-aminophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71580308
• Molecular Formula: C20H27N5O3
• Molecular Weight: 385.47 g/mol
• Exact Mass: 385.21
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-(4-aminophenyl)-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(N)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C20H27N5O3/c1-12(2)17(24-20(27)28-3)19(26)25-10-4-5-16(25)18-22-11-15(23-18)13-6-8-14(21)9-7-13/h6-9,11-12,16-17H,4-5,10,21H2,1-3H3,(H,22,23)(H,24,27)/t16-,17-/m0/s1
• InChIKey: HVNDEWJOKNLHGU-IRXDYDNUSA-N
• XLogP: 2.70
• TPSA: 113.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.47
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(4-aminophenyl)-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-(4-aminophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71580308) is methyl N-[(2S)-1-[(2S)-2-[5-(4-aminophenyl)-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-(4-aminophenyl)-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-(4-aminophenyl)-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(N)cc2)[nH]1)C(C)C.

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

The InChIKey is HVNDEWJOKNLHGU-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-12(2)17(24-20(27)28-3)19(26)25-10-4-5-16(25)18-22-11-15(23-18)13-6-8-14(21)9-7-13/h6-9,11-12,16-17H,4-5,10,21H2,1-3H3,(H,22,23)(H,24,27)/t16-,17-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-(4-aminophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 385.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-(4-aminophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71580308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).