[(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate

C33H54N6O7 — CID 143353215

About [(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate

[(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate (PubChem CID 143353215) has the molecular formula C33H54N6O7 and a molecular weight of 646.83 g/mol. Its IUPAC name is [(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate
• PubChem CID: 143353215
• Molecular Formula: C33H54N6O7
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.41
• IUPAC Name: [(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate
• SMILES: C=NC(=O)C(=O)C(CC1CC1)NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)N[C@H](COC(=O)NC(C)C)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C33H54N6O7/c1-17(2)35-30(45)46-16-21(31(3,4)5)37-29(44)38-25(32(6,7)8)28(43)39-15-19-22(33(19,9)10)23(39)26(41)36-20(14-18-12-13-18)24(40)27(42)34-11/h17-23,25H,11-16H2,1-10H3,(H,35,45)(H,36,41)(H2,37,38,44)/t19-,20?,21+,22-,23?,25?/m0/s1
• InChIKey: MRXYQHKTBZHLKF-PJZNVHGRSA-N
• XLogP: 2.81
• TPSA: 175.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate?

The IUPAC name of [(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate (CID 143353215) is [(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate is C=NC(=O)C(=O)C(CC1CC1)NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)N[C@H](COC(=O)NC(C)C)C(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of [(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate?

The InChIKey is MRXYQHKTBZHLKF-PJZNVHGRSA-N. The full InChI is InChI=1S/C33H54N6O7/c1-17(2)35-30(45)46-16-21(31(3,4)5)37-29(44)38-25(32(6,7)8)28(43)39-15-19-22(33(19,9)10)23(39)26(41)36-20(14-18-12-13-18)24(40)27(42)34-11/h17-23,25H,11-16H2,1-10H3,(H,35,45)(H,36,41)(H2,37,38,44)/t19-,20?,21+,22-,23?,25?/m0/s1.

What are the key properties of [(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate?

[(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate has a molecular weight of 646.83 g/mol, XLogP of 2.81, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[1-[(1R,5S)-2-[[1-cyclopropyl-4-(methylideneamino)-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]-3,3-dimethylbutyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 143353215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).