1-[(2S)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea

C35H56N6O6 — CID 45271875

About 1-[(2S)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea

1-[(2S)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea (PubChem CID 45271875) has the molecular formula C35H56N6O6 and a molecular weight of 656.87 g/mol. Its IUPAC name is 1-[(2S)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-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)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea
• PubChem CID: 45271875
• Molecular Formula: C35H56N6O6
• Molecular Weight: 656.87 g/mol
• Exact Mass: 656.43
• IUPAC Name: 1-[(2S)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-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]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)C3CCC(C3)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C1CC1
• InChI: InChI=1S/C35H56N6O6/c1-10-15-41(30(45)19-11-12-19)38-27(42)25-24-22(35(24,8)9)17-39(25)31(46)26(34(5,6)7)37-32(47)36-23(33(2,3)4)18-40-28(43)20-13-14-21(16-20)29(40)44/h19-26H,10-18H2,1-9H3,(H,38,42)(H2,36,37,47)/t20?,21?,22-,23+,24-,25-,26+/m0/s1
• InChIKey: ZWGPETJNVWIDOP-CBLHLIPFSA-N
• XLogP: 3.06
• TPSA: 148.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.87
LogP ≤ 5	3.06
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)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-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)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea (CID 45271875) is 1-[(2S)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-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)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-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)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-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]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)C3CCC(C3)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C1CC1.

What is the InChIKey of 1-[(2S)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-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 ZWGPETJNVWIDOP-CBLHLIPFSA-N. The full InChI is InChI=1S/C35H56N6O6/c1-10-15-41(30(45)19-11-12-19)38-27(42)25-24-22(35(24,8)9)17-39(25)31(46)26(34(5,6)7)37-32(47)36-23(33(2,3)4)18-40-28(43)20-13-14-21(16-20)29(40)44/h19-26H,10-18H2,1-9H3,(H,38,42)(H2,36,37,47)/t20?,21?,22-,23+,24-,25-,26+/m0/s1.

What are the key properties of 1-[(2S)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea?

1-[(2S)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-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 656.87 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-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 45271875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).