benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate

C31H42N4O6 — CID 90188955

About benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate

benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate (PubChem CID 90188955) has the molecular formula C31H42N4O6 and a molecular weight of 566.70 g/mol. Its IUPAC name is benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate
• PubChem CID: 90188955
• Molecular Formula: C31H42N4O6
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.31
• IUPAC Name: benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate
• SMILES: CNC(=O)/C=C/C(Cc1ccccc1)NC(=O)C(CCCNCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H42N4O6/c1-31(2,3)41-30(39)35-26(16-11-19-33-21-28(37)40-22-24-14-9-6-10-15-24)29(38)34-25(17-18-27(36)32-4)20-23-12-7-5-8-13-23/h5-10,12-15,17-18,25-26,33H,11,16,19-22H2,1-4H3,(H,32,36)(H,34,38)(H,35,39)/b18-17+
• InChIKey: SSANANSUNIHFLJ-ISLYRVAYSA-N
• XLogP: 3.02
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate?

The IUPAC name of benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate (CID 90188955) is benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate.

What is the SMILES notation for benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate?

The canonical SMILES for benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate is CNC(=O)/C=C/C(Cc1ccccc1)NC(=O)C(CCCNCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate?

The InChIKey is SSANANSUNIHFLJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C31H42N4O6/c1-31(2,3)41-30(39)35-26(16-11-19-33-21-28(37)40-22-24-14-9-6-10-15-24)29(38)34-25(17-18-27(36)32-4)20-23-12-7-5-8-13-23/h5-10,12-15,17-18,25-26,33H,11,16,19-22H2,1-4H3,(H,32,36)(H,34,38)(H,35,39)/b18-17+.

What are the key properties of benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate?

benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate has a molecular weight of 566.70 g/mol, XLogP of 3.02, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[5-[[(E)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]amino]acetate is sourced from PubChem (CID 90188955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).