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

C32H56N6O6 — CID 143353005

About (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]-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)-3,3-dimethyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143353005) has the molecular formula C32H56N6O6 and a molecular weight of 620.84 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]-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)-3,3-dimethyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143353005
• Molecular Formula: C32H56N6O6
• Molecular Weight: 620.84 g/mol
• Exact Mass: 620.43
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)N(C)C(=O)[C@@H](NC(O)N[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)C(C)(C)C
• InChI: InChI=1S/C32H56N6O6/c1-16(2)37(11)27(42)23(30(3,4)5)35-29(44)36-24(31(6,7)8)28(43)38-15-18-20(32(18,9)10)21(38)26(41)34-19(14-17-12-13-17)22(39)25(33)40/h16-21,23-24,29,35-36,44H,12-15H2,1-11H3,(H2,33,40)(H,34,41)/t18-,19?,20-,21-,23+,24+,29?/m0/s1
• InChIKey: GSVVCKAKFZYJGC-GMNNXXEBSA-N
• XLogP: 0.96
• TPSA: 174.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.84
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-3,3-dimethyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]-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)-3,3-dimethyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143353005) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[[[(2S)-3,3-dimethyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]-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)-3,3-dimethyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]-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)-3,3-dimethyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)N(C)C(=O)[C@@H](NC(O)N[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)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)-3,3-dimethyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is GSVVCKAKFZYJGC-GMNNXXEBSA-N. The full InChI is InChI=1S/C32H56N6O6/c1-16(2)37(11)27(42)23(30(3,4)5)35-29(44)36-24(31(6,7)8)28(43)38-15-18-20(32(18,9)10)21(38)26(41)34-19(14-17-12-13-17)22(39)25(33)40/h16-21,23-24,29,35-36,44H,12-15H2,1-11H3,(H2,33,40)(H,34,41)/t18-,19?,20-,21-,23+,24+,29?/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)-3,3-dimethyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]-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)-3,3-dimethyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 620.84 g/mol, XLogP of 0.96, 13 rotatable bonds, 5 hydrogen bond donors, and 8 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)-3,3-dimethyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143353005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).