[(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate

C29H45N5O7 — CID 70334918

About [(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate

[(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate (PubChem CID 70334918) has the molecular formula C29H45N5O7 and a molecular weight of 575.71 g/mol. Its IUPAC name is [(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate.

Molecular Properties

• Compound Name: [(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate
• PubChem CID: 70334918
• Molecular Formula: C29H45N5O7
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.33
• IUPAC Name: [(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate
• SMILES: CCC(=O)OC[C@@H](NC(=O)NC(C(=O)N1C[C@@H]2C[C@@H]2C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C)C1CCC1
• InChI: InChI=1S/C29H45N5O7/c1-5-21(35)41-14-20(16-7-6-8-16)32-28(40)33-24(29(2,3)4)27(39)34-13-17-12-18(17)22(34)26(38)31-19(11-15-9-10-15)23(36)25(30)37/h15-20,22,24H,5-14H2,1-4H3,(H2,30,37)(H,31,38)(H2,32,33,40)/t17-,18-,19?,20+,22?,24?/m0/s1
• InChIKey: FJUJPXDUAVPVBA-JNORNOJOSA-N
• XLogP: 1.01
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate?

The IUPAC name of [(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate (CID 70334918) is [(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate.

What is the SMILES notation for [(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate?

The canonical SMILES for [(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate is CCC(=O)OC[C@@H](NC(=O)NC(C(=O)N1C[C@@H]2C[C@@H]2C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C)C1CCC1.

What is the InChIKey of [(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate?

The InChIKey is FJUJPXDUAVPVBA-JNORNOJOSA-N. The full InChI is InChI=1S/C29H45N5O7/c1-5-21(35)41-14-20(16-7-6-8-16)32-28(40)33-24(29(2,3)4)27(39)34-13-17-12-18(17)22(34)26(38)31-19(11-15-9-10-15)23(36)25(30)37/h15-20,22,24H,5-14H2,1-4H3,(H2,30,37)(H,31,38)(H2,32,33,40)/t17-,18-,19?,20+,22?,24?/m0/s1.

What are the key properties of [(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate?

[(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate has a molecular weight of 575.71 g/mol, XLogP of 1.01, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate is sourced from PubChem (CID 70334918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).