(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H55F3N6O7S — CID 58821471

About (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58821471) has the molecular formula C32H55F3N6O7S and a molecular weight of 724.89 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58821471
• Molecular Formula: C32H55F3N6O7S
• Molecular Weight: 724.89 g/mol
• Exact Mass: 724.38
• IUPAC Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CC)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC(F)(F)F
• InChI: InChI=1S/C32H55F3N6O7S/c1-11-13-20(24(42)27(44)36-15-14-32(33,34)35)37-26(43)23-22-19(31(22,7)8)16-41(23)28(45)25(30(4,5)6)39-29(46)38-21(18(3)12-2)17-40(9)49(10,47)48/h18-23,25H,11-17H2,1-10H3,(H,36,44)(H,37,43)(H2,38,39,46)/t18-,19-,20?,21+,22-,23-,25+/m0/s1
• InChIKey: VECJNQSIHDFLPL-BUVQYCAQSA-N
• XLogP: 2.41
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.89
LogP ≤ 5	2.41
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)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58821471) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CC)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC(F)(F)F.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is VECJNQSIHDFLPL-BUVQYCAQSA-N. The full InChI is InChI=1S/C32H55F3N6O7S/c1-11-13-20(24(42)27(44)36-15-14-32(33,34)35)37-26(43)23-22-19(31(22,7)8)16-41(23)28(45)25(30(4,5)6)39-29(46)38-21(18(3)12-2)17-40(9)49(10,47)48/h18-23,25H,11-17H2,1-10H3,(H,36,44)(H,37,43)(H2,38,39,46)/t18-,19-,20?,21+,22-,23-,25+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 724.89 g/mol, XLogP of 2.41, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58821471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).