methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate

C37H48N4O7 — CID 168932497

About methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate

methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate (PubChem CID 168932497) has the molecular formula C37H48N4O7 and a molecular weight of 660.81 g/mol. Its IUPAC name is methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate
• PubChem CID: 168932497
• Molecular Formula: C37H48N4O7
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.35
• IUPAC Name: methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate
• SMILES: CCCC1(C)C(NC(=O)Cn2cccc(NC(=O)C(CC/C=C/C(=O)OC)NC(=O)c3oc4ccccc4c3C)c2=O)CC(C)C1(C)C
• InChI: InChI=1S/C37H48N4O7/c1-8-19-37(6)29(21-23(2)36(37,4)5)40-30(42)22-41-20-13-16-27(35(41)46)39-33(44)26(15-10-12-18-31(43)47-7)38-34(45)32-24(3)25-14-9-11-17-28(25)48-32/h9,11-14,16-18,20,23,26,29H,8,10,15,19,21-22H2,1-7H3,(H,38,45)(H,39,44)(H,40,42)/b18-12+
• InChIKey: MTJDPZRRWYMCDL-LDADJPATSA-N
• XLogP: 5.51
• TPSA: 148.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate?

The IUPAC name of methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate (CID 168932497) is methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate.

What is the SMILES notation for methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate?

The canonical SMILES for methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate is CCCC1(C)C(NC(=O)Cn2cccc(NC(=O)C(CC/C=C/C(=O)OC)NC(=O)c3oc4ccccc4c3C)c2=O)CC(C)C1(C)C.

What is the InChIKey of methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate?

The InChIKey is MTJDPZRRWYMCDL-LDADJPATSA-N. The full InChI is InChI=1S/C37H48N4O7/c1-8-19-37(6)29(21-23(2)36(37,4)5)40-30(42)22-41-20-13-16-27(35(41)46)39-33(44)26(15-10-12-18-31(43)47-7)38-34(45)32-24(3)25-14-9-11-17-28(25)48-32/h9,11-14,16-18,20,23,26,29H,8,10,15,19,21-22H2,1-7H3,(H,38,45)(H,39,44)(H,40,42)/b18-12+.

What are the key properties of methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate?

methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate has a molecular weight of 660.81 g/mol, XLogP of 5.51, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(2,3,3,4-tetramethyl-2-propylcyclopentyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate is sourced from PubChem (CID 168932497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).