4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid

C₃₈H₃₆BrClF₄N₂O₆S — CID 162751764

About 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid

4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid (PubChem CID 162751764) has the molecular formula C₃₈H₃₆BrClF₄N₂O₆S and a molecular weight of 840.13 g/mol. Its IUPAC name is 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
• PubChem CID: 162751764
• Molecular Formula: C₃₈H₃₆BrClF₄N₂O₆S
• Molecular Weight: 840.13 g/mol
• Exact Mass: 838.11
• IUPAC Name: 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
• SMILES: CCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1Br
• InChI: InChI=1S/C38H36BrClF4N2O6S/c1-5-52-29-17-23(37(48)49)12-13-28(29)46(18-21-14-25(22-10-11-22)16-26(15-21)38(2,3)4)30(47)20-45(19-24-8-6-7-9-27(24)40)53(50,51)36-31(39)32(41)33(42)34(43)35(36)44/h6-9,12-17,22H,5,10-11,18-20H2,1-4H3,(H,48,49)
• InChIKey: XQGSWHFTHFWPJC-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.13
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid?

The IUPAC name of 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid (CID 162751764) is 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid.

What is the SMILES notation for 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid?

The canonical SMILES for 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1Br.

What is the InChIKey of 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid?

The InChIKey is XQGSWHFTHFWPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36BrClF4N2O6S/c1-5-52-29-17-23(37(48)49)12-13-28(29)46(18-21-14-25(22-10-11-22)16-26(15-21)38(2,3)4)30(47)20-45(19-24-8-6-7-9-27(24)40)53(50,51)36-31(39)32(41)33(42)34(43)35(36)44/h6-9,12-17,22H,5,10-11,18-20H2,1-4H3,(H,48,49).

What are the key properties of 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid?

4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid has a molecular weight of 840.13 g/mol, XLogP of 9.35, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid is sourced from PubChem (CID 162751764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162751764 — identifiers, structure, computed properties (public domain)

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