(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H56N6O7S — CID 70870655

About (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70870655) has the molecular formula C32H56N6O7S and a molecular weight of 668.90 g/mol. Its IUPAC name is (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70870655
• Molecular Formula: C32H56N6O7S
• Molecular Weight: 668.90 g/mol
• Exact Mass: 668.39
• IUPAC Name: (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C(C)(C)C)C(C)(C)C)S(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C32H56N6O7S/c1-29(2,3)19(16-37(12)46(44,45)31(7,8)9)34-28(43)36-24(30(4,5)6)27(42)38-15-18-20(32(18,10)11)22(38)26(41)35-21(17-13-14-17)23(39)25(33)40/h17-22,24H,13-16H2,1-12H3,(H2,33,40)(H,35,41)(H2,34,36,43)/t18-,19+,20-,21?,22-,24+/m0/s1
• InChIKey: LDSUZRGNBHHBFP-HTOIZISPSA-N
• XLogP: 1.61
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.90
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	4
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 (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70870655) is (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C(C)(C)C)C(C)(C)C)S(=O)(=O)C(C)(C)C.

What is the InChIKey of (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LDSUZRGNBHHBFP-HTOIZISPSA-N. The full InChI is InChI=1S/C32H56N6O7S/c1-29(2,3)19(16-37(12)46(44,45)31(7,8)9)34-28(43)36-24(30(4,5)6)27(42)38-15-18-20(32(18,10)11)22(38)26(41)35-21(17-13-14-17)23(39)25(33)40/h17-22,24H,13-16H2,1-12H3,(H2,33,40)(H,35,41)(H2,34,36,43)/t18-,19+,20-,21?,22-,24+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 668.90 g/mol, XLogP of 1.61, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70870655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).