1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea

C37H54N4O7 — CID 162031500

About 1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea

1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 162031500) has the molecular formula C37H54N4O7 and a molecular weight of 666.86 g/mol. Its IUPAC name is 1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea
• PubChem CID: 162031500
• Molecular Formula: C37H54N4O7
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.40
• IUPAC Name: 1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea
• SMILES: C=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1cccc(OC)n1)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C37H54N4O7/c1-11-13-17-25(42)31(44)22(15-12-2)19-26(43)30-28-23(37(28,8)9)20-41(30)34(46)33(36(5,6)7)40-35(47)39-29(21(3)4)32(45)24-16-14-18-27(38-24)48-10/h11,14,16,18,21-23,28-30,33H,1,12-13,15,17,19-20H2,2-10H3,(H2,39,40,47)/t22?,23-,28-,29-,30+,33+/m0/s1
• InChIKey: YWBUJRKOAXCTEB-QSEUOYQCSA-N
• XLogP: 4.97
• TPSA: 151.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea?

The IUPAC name of 1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea (CID 162031500) is 1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea.

What is the SMILES notation for 1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea?

The canonical SMILES for 1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea is C=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1cccc(OC)n1)C(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of 1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea?

The InChIKey is YWBUJRKOAXCTEB-QSEUOYQCSA-N. The full InChI is InChI=1S/C37H54N4O7/c1-11-13-17-25(42)31(44)22(15-12-2)19-26(43)30-28-23(37(28,8)9)20-41(30)34(46)33(36(5,6)7)40-35(47)39-29(21(3)4)32(45)24-16-14-18-27(38-24)48-10/h11,14,16,18,21-23,28-30,33H,1,12-13,15,17,19-20H2,2-10H3,(H2,39,40,47)/t22?,23-,28-,29-,30+,33+/m0/s1.

What are the key properties of 1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea?

1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 666.86 g/mol, XLogP of 4.97, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 162031500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).