methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate

C29H32ClN7O8 — CID 154942507

About methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate

methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate (PubChem CID 154942507) has the molecular formula C29H32ClN7O8 and a molecular weight of 642.07 g/mol. Its IUPAC name is methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate
• PubChem CID: 154942507
• Molecular Formula: C29H32ClN7O8
• Molecular Weight: 642.07 g/mol
• Exact Mass: 641.20
• IUPAC Name: methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate
• SMILES: CCc1nc(C)oc1Nc1nc2cc(C(N)=O)cc(OCCCOc3cc(C(=O)OC)cc([N+](=O)[O-])c3Cl)c2n1C/C=C/CN
• InChI: InChI=1S/C29H32ClN7O8/c1-4-19-27(45-16(2)33-19)35-29-34-20-12-17(26(32)38)14-23(25(20)36(29)9-6-5-8-31)44-11-7-10-43-22-15-18(28(39)42-3)13-21(24(22)30)37(40)41/h5-6,12-15H,4,7-11,31H2,1-3H3,(H2,32,38)(H,34,35)/b6-5+
• InChIKey: ALFGTHMCAGRMGG-AATRIKPKSA-N
• XLogP: 4.45
• TPSA: 212.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.07
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate?

The IUPAC name of methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate (CID 154942507) is methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate.

What is the SMILES notation for methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate?

The canonical SMILES for methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate is CCc1nc(C)oc1Nc1nc2cc(C(N)=O)cc(OCCCOc3cc(C(=O)OC)cc([N+](=O)[O-])c3Cl)c2n1C/C=C/CN.

What is the InChIKey of methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate?

The InChIKey is ALFGTHMCAGRMGG-AATRIKPKSA-N. The full InChI is InChI=1S/C29H32ClN7O8/c1-4-19-27(45-16(2)33-19)35-29-34-20-12-17(26(32)38)14-23(25(20)36(29)9-6-5-8-31)44-11-7-10-43-22-15-18(28(39)42-3)13-21(24(22)30)37(40)41/h5-6,12-15H,4,7-11,31H2,1-3H3,(H2,32,38)(H,34,35)/b6-5+.

What are the key properties of methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate?

methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate has a molecular weight of 642.07 g/mol, XLogP of 4.45, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[3-[(E)-4-aminobut-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]benzimidazol-4-yl]oxypropoxy]-4-chloro-5-nitrobenzoate is sourced from PubChem (CID 154942507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).