[2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-(cyclopropylmethyl)carbamate

C33H54N6O7 — CID 58818669

About [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-(cyclopropylmethyl)carbamate

[2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-(cyclopropylmethyl)carbamate (PubChem CID 58818669) has the molecular formula C33H54N6O7 and a molecular weight of 646.83 g/mol. Its IUPAC name is [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-(cyclopropylmethyl)carbamate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-(cyclopropylmethyl)carbamate
• PubChem CID: 58818669
• Molecular Formula: C33H54N6O7
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.41
• IUPAC Name: [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-(cyclopropylmethyl)carbamate
• SMILES: CC(C)C(COC(=O)NCC1CC1)NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C33H54N6O7/c1-17(2)22(16-46-31(45)35-14-19-11-12-19)37-30(44)38-26(32(3,4)5)29(43)39-15-20-23(33(20,6)7)24(39)28(42)36-21(25(40)27(34)41)13-18-9-8-10-18/h17-24,26H,8-16H2,1-7H3,(H2,34,41)(H,35,45)(H,36,42)(H2,37,38,44)/t20?,21?,22?,23?,24-,26+/m0/s1
• InChIKey: XZWATPFUIINGBE-PUAIEBRPSA-N
• XLogP: 2.07
• TPSA: 189.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	2.07
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 [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-(cyclopropylmethyl)carbamate?

The IUPAC name of [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-(cyclopropylmethyl)carbamate (CID 58818669) is [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-(cyclopropylmethyl)carbamate.

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

The canonical SMILES for [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-(cyclopropylmethyl)carbamate is CC(C)C(COC(=O)NCC1CC1)NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.

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

The InChIKey is XZWATPFUIINGBE-PUAIEBRPSA-N. The full InChI is InChI=1S/C33H54N6O7/c1-17(2)22(16-46-31(45)35-14-19-11-12-19)37-30(44)38-26(32(3,4)5)29(43)39-15-20-23(33(20,6)7)24(39)28(42)36-21(25(40)27(34)41)13-18-9-8-10-18/h17-24,26H,8-16H2,1-7H3,(H2,34,41)(H,35,45)(H,36,42)(H2,37,38,44)/t20?,21?,22?,23?,24-,26+/m0/s1.

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

[2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-(cyclopropylmethyl)carbamate has a molecular weight of 646.83 g/mol, XLogP of 2.07, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[(2S)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 58818669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).