1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid

C25H37N5O7 — CID 71200702

About 1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid

1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid (PubChem CID 71200702) has the molecular formula C25H37N5O7 and a molecular weight of 519.60 g/mol. Its IUPAC name is 1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid
• PubChem CID: 71200702
• Molecular Formula: C25H37N5O7
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.27
• IUPAC Name: 1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(C(=O)O)CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C
• InChI: InChI=1S/C25H37N5O7/c1-23(2,3)17(28-22(37)29-25(8-9-25)21(35)36)20(34)30-10-12-13(24(12,4)5)15(30)19(33)27-14(11-6-7-11)16(31)18(26)32/h11-15,17H,6-10H2,1-5H3,(H2,26,32)(H,27,33)(H,35,36)(H2,28,29,37)/t12-,13-,14?,15-,17+/m0/s1
• InChIKey: DZJGXINNNRUVNP-MYXQGJTBSA-N
• XLogP: -0.25
• TPSA: 188.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid (CID 71200702) is 1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid is CC(C)(C)[C@H](NC(=O)NC1(C(=O)O)CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C.

What is the InChIKey of 1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid?

The InChIKey is DZJGXINNNRUVNP-MYXQGJTBSA-N. The full InChI is InChI=1S/C25H37N5O7/c1-23(2,3)17(28-22(37)29-25(8-9-25)21(35)36)20(34)30-10-12-13(24(12,4)5)15(30)19(33)27-14(11-6-7-11)16(31)18(26)32/h11-15,17H,6-10H2,1-5H3,(H2,26,32)(H,27,33)(H,35,36)(H2,28,29,37)/t12-,13-,14?,15-,17+/m0/s1.

What are the key properties of 1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid?

1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 519.60 g/mol, XLogP of -0.25, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71200702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).