methyl 1-[[(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]cyclopentane-1-carboxylate

C26H37Cl2N5O7 — CID 71067255

About methyl 1-[[(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]cyclopentane-1-carboxylate

methyl 1-[[(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]cyclopentane-1-carboxylate (PubChem CID 71067255) has the molecular formula C26H37Cl2N5O7 and a molecular weight of 602.52 g/mol. Its IUPAC name is methyl 1-[[(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]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[(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]cyclopentane-1-carboxylate
• PubChem CID: 71067255
• Molecular Formula: C26H37Cl2N5O7
• Molecular Weight: 602.52 g/mol
• Exact Mass: 601.21
• IUPAC Name: methyl 1-[[(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]cyclopentane-1-carboxylate
• SMILES: COC(=O)C1(NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(C(=O)C(N)=O)C2CC2)C3(Cl)Cl)C(C)(C)C)CCCC1
• InChI: InChI=1S/C26H37Cl2N5O7/c1-24(2,3)18(31-23(39)32-25(22(38)40-4)9-5-6-10-25)21(37)33-11-13-14(26(13,27)28)16(33)20(36)30-15(12-7-8-12)17(34)19(29)35/h12-16,18H,5-11H2,1-4H3,(H2,29,35)(H,30,36)(H2,31,32,39)/t13-,14-,15?,16-,18+/m0/s1
• InChIKey: NDIKSFCWSDOXQB-ILNDBMBRSA-N
• XLogP: 0.77
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.52
LogP ≤ 5	0.77
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 methyl 1-[[(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]cyclopentane-1-carboxylate?

The IUPAC name of methyl 1-[[(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]cyclopentane-1-carboxylate (CID 71067255) is methyl 1-[[(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]cyclopentane-1-carboxylate.

What is the SMILES notation for methyl 1-[[(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]cyclopentane-1-carboxylate?

The canonical SMILES for methyl 1-[[(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]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(C(=O)C(N)=O)C2CC2)C3(Cl)Cl)C(C)(C)C)CCCC1.

What is the InChIKey of methyl 1-[[(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]cyclopentane-1-carboxylate?

The InChIKey is NDIKSFCWSDOXQB-ILNDBMBRSA-N. The full InChI is InChI=1S/C26H37Cl2N5O7/c1-24(2,3)18(31-23(39)32-25(22(38)40-4)9-5-6-10-25)21(37)33-11-13-14(26(13,27)28)16(33)20(36)30-15(12-7-8-12)17(34)19(29)35/h12-16,18H,5-11H2,1-4H3,(H2,29,35)(H,30,36)(H2,31,32,39)/t13-,14-,15?,16-,18+/m0/s1.

What are the key properties of methyl 1-[[(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]cyclopentane-1-carboxylate?

methyl 1-[[(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]cyclopentane-1-carboxylate has a molecular weight of 602.52 g/mol, XLogP of 0.77, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[(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]cyclopentane-1-carboxylate is sourced from PubChem (CID 71067255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).