1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea

C40H62N6O6 — CID 145483097

About 1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea

1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea (PubChem CID 145483097) has the molecular formula C40H62N6O6 and a molecular weight of 722.97 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea
• PubChem CID: 145483097
• Molecular Formula: C40H62N6O6
• Molecular Weight: 722.97 g/mol
• Exact Mass: 722.47
• IUPAC Name: 1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea
• SMILES: CCCN(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)C2CCC(C2)C1=O)C(C)(C)C)C(C)(C)C)C(=O)CCc1ccccc1
• InChI: InChI=1S/C40H62N6O6/c1-10-21-46(31(47)19-16-26-14-12-11-13-15-26)43-34(48)32-29(25(2)3)20-22-44(32)37(51)33(40(7,8)9)42-38(52)41-30(39(4,5)6)24-45-35(49)27-17-18-28(23-27)36(45)50/h11-15,25,27-30,32-33H,10,16-24H2,1-9H3,(H,43,48)(H2,41,42,52)/t27?,28?,29-,30-,32+,33-/m1/s1
• InChIKey: JEXVQKVUJCZDAC-CQEZCMDHSA-N
• XLogP: 4.68
• TPSA: 148.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.97
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea?

The IUPAC name of 1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea (CID 145483097) is 1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea.

What is the SMILES notation for 1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea?

The canonical SMILES for 1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea is CCCN(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)C2CCC(C2)C1=O)C(C)(C)C)C(C)(C)C)C(=O)CCc1ccccc1.

What is the InChIKey of 1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea?

The InChIKey is JEXVQKVUJCZDAC-CQEZCMDHSA-N. The full InChI is InChI=1S/C40H62N6O6/c1-10-21-46(31(47)19-16-26-14-12-11-13-15-26)43-34(48)32-29(25(2)3)20-22-44(32)37(51)33(40(7,8)9)42-38(52)41-30(39(4,5)6)24-45-35(49)27-17-18-28(23-27)36(45)50/h11-15,25,27-30,32-33H,10,16-24H2,1-9H3,(H,43,48)(H2,41,42,52)/t27?,28?,29-,30-,32+,33-/m1/s1.

What are the key properties of 1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea?

1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea has a molecular weight of 722.97 g/mol, XLogP of 4.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,3R)-2-[[3-phenylpropanoyl(propyl)amino]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]butan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 145483097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).