tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate

C31H34ClFN10O5 — CID 175207031

About tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate

tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate (PubChem CID 175207031) has the molecular formula C31H34ClFN10O5 and a molecular weight of 681.13 g/mol. Its IUPAC name is tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate
• PubChem CID: 175207031
• Molecular Formula: C31H34ClFN10O5
• Molecular Weight: 681.13 g/mol
• Exact Mass: 680.24
• IUPAC Name: tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate
• SMILES: CN1CCN(C(=O)CC(NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc3nc(C(=O)OC(C)(C)C)[nH]c3c2)CC1
• InChI: InChI=1S/C31H34ClFN10O5/c1-31(2,3)48-30(47)28-37-21-8-5-18(15-22(21)38-28)35-29(46)23(16-26(45)42-13-11-41(4)12-14-42)36-25(44)10-6-19-24(43-17-34-39-40-43)9-7-20(32)27(19)33/h5-10,15,17,23H,11-14,16H2,1-4H3,(H,35,46)(H,36,44)(H,37,38)/b10-6+
• InChIKey: SUDMNOJYEBFJEP-UXBLZVDNSA-N
• XLogP: 2.59
• TPSA: 180.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.13
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate?

The IUPAC name of tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate (CID 175207031) is tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate?

The canonical SMILES for tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate is CN1CCN(C(=O)CC(NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc3nc(C(=O)OC(C)(C)C)[nH]c3c2)CC1.

What is the InChIKey of tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate?

The InChIKey is SUDMNOJYEBFJEP-UXBLZVDNSA-N. The full InChI is InChI=1S/C31H34ClFN10O5/c1-31(2,3)48-30(47)28-37-21-8-5-18(15-22(21)38-28)35-29(46)23(16-26(45)42-13-11-41(4)12-14-42)36-25(44)10-6-19-24(43-17-34-39-40-43)9-7-20(32)27(19)33/h5-10,15,17,23H,11-14,16H2,1-4H3,(H,35,46)(H,36,44)(H,37,38)/b10-6+.

What are the key properties of tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate?

tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate has a molecular weight of 681.13 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 175207031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).