benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

C29H44N4O7 — CID 143215530

About benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (PubChem CID 143215530) has the molecular formula C29H44N4O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

Molecular Properties

• Compound Name: benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
• PubChem CID: 143215530
• Molecular Formula: C29H44N4O7
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.32
• IUPAC Name: benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
• SMILES: CCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)CNC(=O)C(NC(=O)OC(C)(C)C)C(C)C.c1ccccc1
• InChI: InChI=1S/C23H38N4O7.C6H6/c1-7-33-18(29)9-8-16(12-15-10-11-24-20(15)30)26-17(28)13-25-21(31)19(14(2)3)27-22(32)34-23(4,5)6;1-2-4-6-5-3-1/h8-9,14-16,19H,7,10-13H2,1-6H3,(H,24,30)(H,25,31)(H,26,28)(H,27,32);1-6H/b9-8+
• InChIKey: PPNQNBJMVJUIQT-HRNDJLQDSA-N
• XLogP: 2.47
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

The IUPAC name of benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (CID 143215530) is benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

What is the SMILES notation for benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

The canonical SMILES for benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is CCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)CNC(=O)C(NC(=O)OC(C)(C)C)C(C)C.c1ccccc1.

What is the InChIKey of benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

The InChIKey is PPNQNBJMVJUIQT-HRNDJLQDSA-N. The full InChI is InChI=1S/C23H38N4O7.C6H6/c1-7-33-18(29)9-8-16(12-15-10-11-24-20(15)30)26-17(28)13-25-21(31)19(14(2)3)27-22(32)34-23(4,5)6;1-2-4-6-5-3-1/h8-9,14-16,19H,7,10-13H2,1-6H3,(H,24,30)(H,25,31)(H,26,28)(H,27,32);1-6H/b9-8+;.

What are the key properties of benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate has a molecular weight of 560.69 g/mol, XLogP of 2.47, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is sourced from PubChem (CID 143215530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).