methyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclobutyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-hydroxy-3-methylbutanoate

C26H39Cl2N5O8 — CID 71067195

About methyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclobutyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-hydroxy-3-methylbutanoate

methyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclobutyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-hydroxy-3-methylbutanoate (PubChem CID 71067195) has the molecular formula C26H39Cl2N5O8 and a molecular weight of 620.53 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclobutyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-hydroxy-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclobutyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-hydroxy-3-methylbutanoate
• PubChem CID: 71067195
• Molecular Formula: C26H39Cl2N5O8
• Molecular Weight: 620.53 g/mol
• Exact Mass: 619.22
• IUPAC Name: methyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclobutyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-hydroxy-3-methylbutanoate
• SMILES: COC(=O)[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)C1CCC1)C2(Cl)Cl)C(C)(C)C)C(C)(C)O
• InChI: InChI=1S/C26H39Cl2N5O8/c1-24(2,3)17(31-23(39)32-18(22(38)41-6)25(4,5)40)21(37)33-10-12-13(26(12,27)28)15(33)20(36)30-14(11-8-7-9-11)16(34)19(29)35/h11-15,17-18,40H,7-10H2,1-6H3,(H2,29,35)(H,30,36)(H2,31,32,39)/t12-,13-,14?,15-,17+,18+/m0/s1
• InChIKey: TXIQYNNAYWPPMR-RQAQUTLBSA-N
• XLogP: -0.02
• TPSA: 197.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.53
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 methyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclobutyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-hydroxy-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclobutyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-hydroxy-3-methylbutanoate (CID 71067195) is methyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclobutyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-hydroxy-3-methylbutanoate.

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

The canonical SMILES for methyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclobutyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-hydroxy-3-methylbutanoate is COC(=O)[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)C1CCC1)C2(Cl)Cl)C(C)(C)C)C(C)(C)O.

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

The InChIKey is TXIQYNNAYWPPMR-RQAQUTLBSA-N. The full InChI is InChI=1S/C26H39Cl2N5O8/c1-24(2,3)17(31-23(39)32-18(22(38)41-6)25(4,5)40)21(37)33-10-12-13(26(12,27)28)15(33)20(36)30-14(11-8-7-9-11)16(34)19(29)35/h11-15,17-18,40H,7-10H2,1-6H3,(H2,29,35)(H,30,36)(H2,31,32,39)/t12-,13-,14?,15-,17+,18+/m0/s1.

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

methyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclobutyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-hydroxy-3-methylbutanoate has a molecular weight of 620.53 g/mol, XLogP of -0.02, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(3-amino-1-cyclobutyl-2,3-dioxopropyl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 71067195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).