tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate

C32H33F2N3O5 — CID 139881567

About tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate

tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate (PubChem CID 139881567) has the molecular formula C32H33F2N3O5 and a molecular weight of 577.63 g/mol. Its IUPAC name is tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate
• PubChem CID: 139881567
• Molecular Formula: C32H33F2N3O5
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.24
• IUPAC Name: tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate
• SMILES: COc1ccc(C(N[C@H](C)c2ccc(F)c(F)c2)c2cccc(Nc3c(NCC(=O)OC(C)(C)C)c(=O)c3=O)c2)cc1
• InChI: InChI=1S/C32H33F2N3O5/c1-18(20-11-14-24(33)25(34)16-20)36-27(19-9-12-23(41-5)13-10-19)21-7-6-8-22(15-21)37-29-28(30(39)31(29)40)35-17-26(38)42-32(2,3)4/h6-16,18,27,35-37H,17H2,1-5H3/t18-,27?/m1/s1
• InChIKey: YHFSUKMOBIDTGQ-XZATXCMXSA-N
• XLogP: 5.51
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate (CID 139881567) is tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate is COc1ccc(C(N[C@H](C)c2ccc(F)c(F)c2)c2cccc(Nc3c(NCC(=O)OC(C)(C)C)c(=O)c3=O)c2)cc1.

What is the InChIKey of tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate?

The InChIKey is YHFSUKMOBIDTGQ-XZATXCMXSA-N. The full InChI is InChI=1S/C32H33F2N3O5/c1-18(20-11-14-24(33)25(34)16-20)36-27(19-9-12-23(41-5)13-10-19)21-7-6-8-22(15-21)37-29-28(30(39)31(29)40)35-17-26(38)42-32(2,3)4/h6-16,18,27,35-37H,17H2,1-5H3/t18-,27?/m1/s1.

What are the key properties of tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate?

tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate has a molecular weight of 577.63 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate is sourced from PubChem (CID 139881567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).