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

C32H43Cl2N5O7 — CID 71067245

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

benzyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 71067245) has the molecular formula C32H43Cl2N5O7 and a molecular weight of 680.63 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 71067245
• Molecular Formula: C32H43Cl2N5O7
• Molecular Weight: 680.63 g/mol
• Exact Mass: 679.25
• IUPAC Name: benzyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(Cl)Cl)C(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H43Cl2N5O7/c1-30(2,3)23(37-29(45)38-24(31(4,5)6)28(44)46-15-16-10-8-7-9-11-16)27(43)39-14-18-19(32(18,33)34)21(39)26(42)36-20(17-12-13-17)22(40)25(35)41/h7-11,17-21,23-24H,12-15H2,1-6H3,(H2,35,41)(H,36,42)(H2,37,38,45)/t18-,19-,20?,21-,23+,24+/m0/s1
• InChIKey: ODCNTNQEURXGNU-MKNUQEMMSA-N
• XLogP: 2.44
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.63
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (CID 71067245) is benzyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

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

The canonical SMILES for benzyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(Cl)Cl)C(C)(C)C)C(=O)OCc1ccccc1.

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

The InChIKey is ODCNTNQEURXGNU-MKNUQEMMSA-N. The full InChI is InChI=1S/C32H43Cl2N5O7/c1-30(2,3)23(37-29(45)38-24(31(4,5)6)28(44)46-15-16-10-8-7-9-11-16)27(43)39-14-18-19(32(18,33)34)21(39)26(42)36-20(17-12-13-17)22(40)25(35)41/h7-11,17-21,23-24H,12-15H2,1-6H3,(H2,35,41)(H,36,42)(H2,37,38,45)/t18-,19-,20?,21-,23+,24+/m0/s1.

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

benzyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 680.63 g/mol, XLogP of 2.44, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 71067245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).