[(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate

C37H54N6O7 — CID 58818520

About [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate

[(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate (PubChem CID 58818520) has the molecular formula C37H54N6O7 and a molecular weight of 694.87 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate
• PubChem CID: 58818520
• Molecular Formula: C37H54N6O7
• Molecular Weight: 694.87 g/mol
• Exact Mass: 694.41
• IUPAC Name: [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate
• SMILES: CCNC(=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(=O)NC)C2(C)C)C1Cc2ccccc2C1)C(C)(C)C
• InChI: InChI=1S/C37H54N6O7/c1-8-39-35(49)50-19-26(36(2,3)4)41-34(48)42-28(23-16-21-11-9-10-12-22(21)17-23)33(47)43-18-24-27(37(24,5)6)29(43)31(45)40-25(15-20-13-14-20)30(44)32(46)38-7/h9-12,20,23-29H,8,13-19H2,1-7H3,(H,38,46)(H,39,49)(H,40,45)(H2,41,42,48)/t24-,25?,26+,27-,28-,29-/m0/s1
• InChIKey: JJVCTSRTFAFHPQ-CFZNNNMWSA-N
• XLogP: 2.31
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.87
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	5
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-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate?

The IUPAC name of [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate (CID 58818520) is [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate.

What is the SMILES notation for [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate?

The canonical SMILES for [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate is CCNC(=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(=O)NC)C2(C)C)C1Cc2ccccc2C1)C(C)(C)C.

What is the InChIKey of [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate?

The InChIKey is JJVCTSRTFAFHPQ-CFZNNNMWSA-N. The full InChI is InChI=1S/C37H54N6O7/c1-8-39-35(49)50-19-26(36(2,3)4)41-34(48)42-28(23-16-21-11-9-10-12-22(21)17-23)33(47)43-18-24-27(37(24,5)6)29(43)31(45)40-25(15-20-13-14-20)30(44)32(46)38-7/h9-12,20,23-29H,8,13-19H2,1-7H3,(H,38,46)(H,39,49)(H,40,45)(H2,41,42,48)/t24-,25?,26+,27-,28-,29-/m0/s1.

What are the key properties of [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate?

[(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate has a molecular weight of 694.87 g/mol, XLogP of 2.31, 13 rotatable bonds, 5 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-[[1-cyclopropyl-4-(methylamino)-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-ethylcarbamate is sourced from PubChem (CID 58818520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).