[(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-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate

C34H56N6O7 — CID 58818437

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-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] 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-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate (PubChem CID 58818437) has the molecular formula C34H56N6O7 and a molecular weight of 660.86 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-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] 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-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate
• PubChem CID: 58818437
• Molecular Formula: C34H56N6O7
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.42
• 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-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] 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)C1CCCC1)C(C)(C)C
• InChI: InChI=1S/C34H56N6O7/c1-18(2)36-32(46)47-17-23(33(3,4)5)38-31(45)39-25(20-13-8-9-14-20)30(44)40-16-21-24(34(21,6)7)26(40)29(43)37-22(27(41)28(35)42)15-19-11-10-12-19/h18-26H,8-17H2,1-7H3,(H2,35,42)(H,36,46)(H,37,43)(H2,38,39,45)/t21?,22?,23-,24?,25+,26+/m1/s1
• InChIKey: YQJFWFSICOZFCF-RWAJGHALSA-N
• XLogP: 2.61
• TPSA: 189.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	2.61
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-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] 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-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate (CID 58818437) 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-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] 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-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] 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-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] 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)C1CCCC1)C(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-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate?

The InChIKey is YQJFWFSICOZFCF-RWAJGHALSA-N. The full InChI is InChI=1S/C34H56N6O7/c1-18(2)36-32(46)47-17-23(33(3,4)5)38-31(45)39-25(20-13-8-9-14-20)30(44)40-16-21-24(34(21,6)7)26(40)29(43)37-22(27(41)28(35)42)15-19-11-10-12-19/h18-26H,8-17H2,1-7H3,(H2,35,42)(H,36,46)(H,37,43)(H2,38,39,45)/t21?,22?,23-,24?,25+,26+/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-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] 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-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate has a molecular weight of 660.86 g/mol, XLogP of 2.61, 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-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 58818437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).