tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate

C30H28ClFN6O5 — CID 175781612

About tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate

tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate (PubChem CID 175781612) has the molecular formula C30H28ClFN6O5 and a molecular weight of 607.04 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate
• PubChem CID: 175781612
• Molecular Formula: C30H28ClFN6O5
• Molecular Weight: 607.04 g/mol
• Exact Mass: 606.18
• IUPAC Name: tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate
• SMILES: COc1cc(NC(=O)C(NC(=O)C=Cc2c(-n3ncnn3)ccc(Cl)c2F)c2ccccc2)ccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H28ClFN6O5/c1-30(2,3)43-29(41)21-11-10-19(16-24(21)42-4)35-28(40)27(18-8-6-5-7-9-18)36-25(39)15-12-20-23(38-34-17-33-37-38)14-13-22(31)26(20)32/h5-17,27H,1-4H3,(H,35,40)(H,36,39)
• InChIKey: JCXRFPGRWVKWAJ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 137.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.04
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate?

The IUPAC name of tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate (CID 175781612) is tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate.

What is the SMILES notation for tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate?

The canonical SMILES for tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate is COc1cc(NC(=O)C(NC(=O)C=Cc2c(-n3ncnn3)ccc(Cl)c2F)c2ccccc2)ccc1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate?

The InChIKey is JCXRFPGRWVKWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O5/c1-30(2,3)43-29(41)21-11-10-19(16-24(21)42-4)35-28(40)27(18-8-6-5-7-9-18)36-25(39)15-12-20-23(38-34-17-33-37-38)14-13-22(31)26(20)32/h5-17,27H,1-4H3,(H,35,40)(H,36,39).

What are the key properties of tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate?

tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate has a molecular weight of 607.04 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate is sourced from PubChem (CID 175781612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).