methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate

C30H39N3O7 — CID 59751132

About methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate

methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate (PubChem CID 59751132) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate
• PubChem CID: 59751132
• Molecular Formula: C30H39N3O7
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.28
• IUPAC Name: methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate
• SMILES: COC(=O)CCc1ccc(Oc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N3CCN(C(C)=O)CC3)cc2)cc1
• InChI: InChI=1S/C30H39N3O7/c1-21(34)32-16-18-33(19-17-32)28(36)26(31-29(37)40-30(2,3)4)20-23-8-13-25(14-9-23)39-24-11-6-22(7-12-24)10-15-27(35)38-5/h6-9,11-14,26H,10,15-20H2,1-5H3,(H,31,37)/t26-/m0/s1
• InChIKey: VPVMWPTVDWOHRY-SANMLTNESA-N
• XLogP: 3.71
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate?

The IUPAC name of methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate (CID 59751132) is methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate.

What is the SMILES notation for methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate?

The canonical SMILES for methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate is COC(=O)CCc1ccc(Oc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N3CCN(C(C)=O)CC3)cc2)cc1.

What is the InChIKey of methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate?

The InChIKey is VPVMWPTVDWOHRY-SANMLTNESA-N. The full InChI is InChI=1S/C30H39N3O7/c1-21(34)32-16-18-33(19-17-32)28(36)26(31-29(37)40-30(2,3)4)20-23-8-13-25(14-9-23)39-24-11-6-22(7-12-24)10-15-27(35)38-5/h6-9,11-14,26H,10,15-20H2,1-5H3,(H,31,37)/t26-/m0/s1.

What are the key properties of methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate?

methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate has a molecular weight of 553.66 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate is sourced from PubChem (CID 59751132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).