methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C34H36N6O5 — CID 118461064

About methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 118461064) has the molecular formula C34H36N6O5 and a molecular weight of 608.70 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 118461064
• Molecular Formula: C34H36N6O5
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.27
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C3=NCC(c4ccc(N5CCOCC5)cc4)O3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C34H36N6O5/c1-43-34(42)38-30(23-6-3-2-4-7-23)33(41)40-15-5-8-28(40)31-36-26-14-11-24(20-27(26)37-31)32-35-21-29(45-32)22-9-12-25(13-10-22)39-16-18-44-19-17-39/h2-4,6-7,9-14,20,28-30H,5,8,15-19,21H2,1H3,(H,36,37)(H,38,42)/t28-,29?,30+/m0/s1
• InChIKey: WVJHIFYJTUBSFR-YFISABEZSA-N
• XLogP: 4.68
• TPSA: 121.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 118461064) is methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C3=NCC(c4ccc(N5CCOCC5)cc4)O3)cc2[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is WVJHIFYJTUBSFR-YFISABEZSA-N. The full InChI is InChI=1S/C34H36N6O5/c1-43-34(42)38-30(23-6-3-2-4-7-23)33(41)40-15-5-8-28(40)31-36-26-14-11-24(20-27(26)37-31)32-35-21-29(45-32)22-9-12-25(13-10-22)39-16-18-44-19-17-39/h2-4,6-7,9-14,20,28-30H,5,8,15-19,21H2,1H3,(H,36,37)(H,38,42)/t28-,29?,30+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 608.70 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 118461064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).