[(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate

C36H52N6O7 — CID 58818528

About [(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate

[(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate (PubChem CID 58818528) has the molecular formula C36H52N6O7 and a molecular weight of 680.85 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate
• PubChem CID: 58818528
• Molecular Formula: C36H52N6O7
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.39
• IUPAC Name: [(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1)C(C)(C)C
• InChI: InChI=1S/C36H52N6O7/c1-35(2,3)25(18-49-34(48)41(6)7)39-33(47)40-27(22-15-20-10-8-9-11-21(20)16-22)32(46)42-17-23-26(36(23,4)5)28(42)31(45)38-24(14-19-12-13-19)29(43)30(37)44/h8-11,19,22-28H,12-18H2,1-7H3,(H2,37,44)(H,38,45)(H2,39,40,47)/t23-,24?,25+,26-,27-,28-/m0/s1
• InChIKey: LMVVGOFCADOVHF-RSNFNAQCSA-N
• XLogP: 2.00
• TPSA: 180.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate?

The IUPAC name of [(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate (CID 58818528) is [(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate.

What is the SMILES notation for [(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate?

The canonical SMILES for [(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate is CN(C)C(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1)C(C)(C)C.

What is the InChIKey of [(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate?

The InChIKey is LMVVGOFCADOVHF-RSNFNAQCSA-N. The full InChI is InChI=1S/C36H52N6O7/c1-35(2,3)25(18-49-34(48)41(6)7)39-33(47)40-27(22-15-20-10-8-9-11-21(20)16-22)32(46)42-17-23-26(36(23,4)5)28(42)31(45)38-24(14-19-12-13-19)29(43)30(37)44/h8-11,19,22-28H,12-18H2,1-7H3,(H2,37,44)(H,38,45)(H2,39,40,47)/t23-,24?,25+,26-,27-,28-/m0/s1.

What are the key properties of [(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate?

[(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate has a molecular weight of 680.85 g/mol, XLogP of 2.00, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1S)-2-[(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]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N,N-dimethylcarbamate is sourced from PubChem (CID 58818528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).