2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide

C40H57N7O6S — CID 58769916

About 2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide

2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 58769916) has the molecular formula C40H57N7O6S and a molecular weight of 764.01 g/mol. Its IUPAC name is 2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
• PubChem CID: 58769916
• Molecular Formula: C40H57N7O6S
• Molecular Weight: 764.01 g/mol
• Exact Mass: 763.41
• IUPAC Name: 2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
• SMILES: CN(C)C(=O)c1nc(CNC(=O)C(=O)[C@H](CC2CCC2)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C)sc1-c1ccccc1
• InChI: InChI=1S/C40H57N7O6S/c1-38(2,3)32(44-37(53)45-39(4,5)6)36(52)47-21-24-27(40(24,7)8)29(47)33(49)42-25(19-22-15-14-16-22)30(48)34(50)41-20-26-43-28(35(51)46(9)10)31(54-26)23-17-12-11-13-18-23/h11-13,17-18,22,24-25,27,29,32H,14-16,19-21H2,1-10H3,(H,41,50)(H,42,49)(H2,44,45,53)/t24-,25-,27-,29-,32+/m0/s1
• InChIKey: LBIXERRKYQUFBB-NHIBVBFTSA-N
• XLogP: 4.37
• TPSA: 169.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.01
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide (CID 58769916) is 2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide is CN(C)C(=O)c1nc(CNC(=O)C(=O)[C@H](CC2CCC2)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C)sc1-c1ccccc1.

What is the InChIKey of 2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide?

The InChIKey is LBIXERRKYQUFBB-NHIBVBFTSA-N. The full InChI is InChI=1S/C40H57N7O6S/c1-38(2,3)32(44-37(53)45-39(4,5)6)36(52)47-21-24-27(40(24,7)8)29(47)33(49)42-25(19-22-15-14-16-22)30(48)34(50)41-20-26-43-28(35(51)46(9)10)31(54-26)23-17-12-11-13-18-23/h11-13,17-18,22,24-25,27,29,32H,14-16,19-21H2,1-10H3,(H,41,50)(H,42,49)(H2,44,45,53)/t24-,25-,27-,29-,32+/m0/s1.

What are the key properties of 2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide?

2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 764.01 g/mol, XLogP of 4.37, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]amino]methyl]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58769916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).