[(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate

C32H32N2O7 — CID 56971448

About [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate

[(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate (PubChem CID 56971448) has the molecular formula C32H32N2O7 and a molecular weight of 556.62 g/mol. Its IUPAC name is [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate.

Molecular Properties

• Compound Name: [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate
• PubChem CID: 56971448
• Molecular Formula: C32H32N2O7
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.22
• IUPAC Name: [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate
• SMILES: COc1ccc(-c2ccc(-c3cccc(NC(=O)[C@H](COC(=O)c4ccccc4)NC(=O)OC(C)(C)C)c3)o2)cc1
• InChI: InChI=1S/C32H32N2O7/c1-32(2,3)41-31(37)34-26(20-39-30(36)22-9-6-5-7-10-22)29(35)33-24-12-8-11-23(19-24)28-18-17-27(40-28)21-13-15-25(38-4)16-14-21/h5-19,26H,20H2,1-4H3,(H,33,35)(H,34,37)/t26-/m0/s1
• InChIKey: YBKWDPVBNYMYRS-SANMLTNESA-N
• XLogP: 6.31
• TPSA: 116.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate?

The IUPAC name of [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate (CID 56971448) is [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate.

What is the SMILES notation for [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate?

The canonical SMILES for [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate is COc1ccc(-c2ccc(-c3cccc(NC(=O)[C@H](COC(=O)c4ccccc4)NC(=O)OC(C)(C)C)c3)o2)cc1.

What is the InChIKey of [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate?

The InChIKey is YBKWDPVBNYMYRS-SANMLTNESA-N. The full InChI is InChI=1S/C32H32N2O7/c1-32(2,3)41-31(37)34-26(20-39-30(36)22-9-6-5-7-10-22)29(35)33-24-12-8-11-23(19-24)28-18-17-27(40-28)21-13-15-25(38-4)16-14-21/h5-19,26H,20H2,1-4H3,(H,33,35)(H,34,37)/t26-/m0/s1.

What are the key properties of [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate?

[(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate has a molecular weight of 556.62 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate is sourced from PubChem (CID 56971448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).