[(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate

C37H54N6O7 — CID 58818575

About [(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate

[(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate (PubChem CID 58818575) has the molecular formula C37H54N6O7 and a molecular weight of 694.87 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate
• PubChem CID: 58818575
• Molecular Formula: C37H54N6O7
• Molecular Weight: 694.87 g/mol
• Exact Mass: 694.41
• IUPAC Name: [(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1)C(C)C
• InChI: InChI=1S/C37H54N6O7/c1-19(2)27(18-50-36(49)39-20(3)4)41-35(48)42-29(24-15-22-12-7-8-13-23(22)16-24)34(47)43-17-25-28(37(25,5)6)30(43)33(46)40-26(31(44)32(38)45)14-21-10-9-11-21/h7-8,12-13,19-21,24-30H,9-11,14-18H2,1-6H3,(H2,38,45)(H,39,49)(H,40,46)(H2,41,42,48)/t25?,26?,27-,28?,29+,30+/m1/s1
• InChIKey: IRXIDFYKCCZGFW-DYJFHLMUSA-N
• XLogP: 2.44
• TPSA: 189.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.87
LogP ≤ 5	2.44
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-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate?

The IUPAC name of [(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate (CID 58818575) is [(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate is CC(C)NC(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1)C(C)C.

What is the InChIKey of [(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate?

The InChIKey is IRXIDFYKCCZGFW-DYJFHLMUSA-N. The full InChI is InChI=1S/C37H54N6O7/c1-19(2)27(18-50-36(49)39-20(3)4)41-35(48)42-29(24-15-22-12-7-8-13-23(22)16-24)34(47)43-17-25-28(37(25,5)6)30(43)33(46)40-26(31(44)32(38)45)14-21-10-9-11-21/h7-8,12-13,19-21,24-30H,9-11,14-18H2,1-6H3,(H2,38,45)(H,39,49)(H,40,46)(H2,41,42,48)/t25?,26?,27-,28?,29+,30+/m1/s1.

What are the key properties of [(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate?

[(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate has a molecular weight of 694.87 g/mol, XLogP of 2.44, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 58818575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).