(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H51N5O6 — CID 70319658

About (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70319658) has the molecular formula C32H51N5O6 and a molecular weight of 601.79 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70319658
• Molecular Formula: C32H51N5O6
• Molecular Weight: 601.79 g/mol
• Exact Mass: 601.38
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CN(C(=O)N[C@H](C(=O)C1CC1)C(C)(C)C)[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C32H51N5O6/c1-30(2,3)24(22(38)17-12-13-17)35-29(43)36(9)25(31(4,5)6)28(42)37-15-18-20(32(18,7)8)21(37)27(41)34-19(14-16-10-11-16)23(39)26(33)40/h16-21,24-25H,10-15H2,1-9H3,(H2,33,40)(H,34,41)(H,35,43)/t18-,19?,20-,21-,24+,25+/m0/s1
• InChIKey: NASCXOMUJBVLEW-YHTWOEOUSA-N
• XLogP: 2.26
• TPSA: 158.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.79
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70319658) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CN(C(=O)N[C@H](C(=O)C1CC1)C(C)(C)C)[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.

What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is NASCXOMUJBVLEW-YHTWOEOUSA-N. The full InChI is InChI=1S/C32H51N5O6/c1-30(2,3)24(22(38)17-12-13-17)35-29(43)36(9)25(31(4,5)6)28(42)37-15-18-20(32(18,7)8)21(37)27(41)34-19(14-16-10-11-16)23(39)26(33)40/h16-21,24-25H,10-15H2,1-9H3,(H2,33,40)(H,34,41)(H,35,43)/t18-,19?,20-,21-,24+,25+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 601.79 g/mol, XLogP of 2.26, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-cyclopropyl-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-methylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70319658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).