[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate

C33H53N5O8 — CID 58818603

About [(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate

[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate (PubChem CID 58818603) has the molecular formula C33H53N5O8 and a molecular weight of 647.81 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate
• PubChem CID: 58818603
• Molecular Formula: C33H53N5O8
• Molecular Weight: 647.81 g/mol
• Exact Mass: 647.39
• IUPAC Name: [(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate
• SMILES: CC(C)(C)[C@H](NC(=O)N[C@H](COC(=O)OCC1CC1)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C33H53N5O8/c1-31(2,3)21(16-46-30(44)45-15-18-11-12-18)36-29(43)37-25(32(4,5)6)28(42)38-14-19-22(33(19,7)8)23(38)27(41)35-20(13-17-9-10-17)24(39)26(34)40/h17-23,25H,9-16H2,1-8H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t19-,20?,21+,22-,23-,25+/m0/s1
• InChIKey: GLSRRQBDRDMIJP-JBVMYTQMSA-N
• XLogP: 2.50
• TPSA: 186.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.81
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate?

The IUPAC name of [(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate (CID 58818603) is [(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate.

What is the SMILES notation for [(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate?

The canonical SMILES for [(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate is CC(C)(C)[C@H](NC(=O)N[C@H](COC(=O)OCC1CC1)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C.

What is the InChIKey of [(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate?

The InChIKey is GLSRRQBDRDMIJP-JBVMYTQMSA-N. The full InChI is InChI=1S/C33H53N5O8/c1-31(2,3)21(16-46-30(44)45-15-18-11-12-18)36-29(43)37-25(32(4,5)6)28(42)38-14-19-22(33(19,7)8)23(38)27(41)35-20(13-17-9-10-17)24(39)26(34)40/h17-23,25H,9-16H2,1-8H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t19-,20?,21+,22-,23-,25+/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate?

[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate has a molecular weight of 647.81 g/mol, XLogP of 2.50, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] cyclopropylmethyl carbonate is sourced from PubChem (CID 58818603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).