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

C20H24ClN7O3 — CID 71580908

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

methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71580908) has the molecular formula C20H24ClN7O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71580908
• Molecular Formula: C20H24ClN7O3
• Molecular Weight: 445.91 g/mol
• Exact Mass: 445.16
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-chloro-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]1c1nc(-c2ccc(N=[N+]=[N-])cc2)c(Cl)[nH]1)C(C)C
• InChI: InChI=1S/C20H24ClN7O3/c1-11(2)15(24-20(30)31-3)19(29)28-10-4-5-14(28)18-23-16(17(21)25-18)12-6-8-13(9-7-12)26-27-22/h6-9,11,14-15H,4-5,10H2,1-3H3,(H,23,25)(H,24,30)/t14-,15-/m0/s1
• InChIKey: BBBLKNKZNNFAET-GJZGRUSLSA-N
• XLogP: 4.72
• TPSA: 136.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.91
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71580908) is methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-chloro-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-[4-(4-azidophenyl)-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-chloro-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]1c1nc(-c2ccc(N=[N+]=[N-])cc2)c(Cl)[nH]1)C(C)C.

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

The InChIKey is BBBLKNKZNNFAET-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H24ClN7O3/c1-11(2)15(24-20(30)31-3)19(29)28-10-4-5-14(28)18-23-16(17(21)25-18)12-6-8-13(9-7-12)26-27-22/h6-9,11,14-15H,4-5,10H2,1-3H3,(H,23,25)(H,24,30)/t14-,15-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 445.91 g/mol, XLogP of 4.72, 6 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-[4-(4-azidophenyl)-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71580908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).