methyl N-[(2S)-1-[(2S)-2-[4-[4-(4-azidophenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C27H30N6O3 — CID 146979882

About methyl N-[(2S)-1-[(2S)-2-[4-[4-(4-azidophenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[4-(4-azidophenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 146979882) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-(4-azidophenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-(4-azidophenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146979882
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-(4-azidophenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(N=[N+]=[N-])cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C27H30N6O3/c1-17(2)25(30-27(35)36-3)26(34)33-14-4-5-24(33)23-15-21(16-29-23)20-8-6-18(7-9-20)19-10-12-22(13-11-19)31-32-28/h6-13,16-17,24-25H,4-5,14-15H2,1-3H3,(H,30,35)/t24-,25-/m0/s1
• InChIKey: AOCHPPDBQVUHRG-DQEYMECFSA-N
• XLogP: 5.85
• TPSA: 119.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
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-(4-azidophenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-(4-azidophenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 146979882) is methyl N-[(2S)-1-[(2S)-2-[4-[4-(4-azidophenyl)phenyl]-3H-pyrrol-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-(4-azidophenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[4-(4-azidophenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(N=[N+]=[N-])cc3)cc2)C1)C(C)C.

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

The InChIKey is AOCHPPDBQVUHRG-DQEYMECFSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-17(2)25(30-27(35)36-3)26(34)33-14-4-5-24(33)23-15-21(16-29-23)20-8-6-18(7-9-20)19-10-12-22(13-11-19)31-32-28/h6-13,16-17,24-25H,4-5,14-15H2,1-3H3,(H,30,35)/t24-,25-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[4-[4-(4-azidophenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 486.58 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 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-(4-azidophenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146979882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).