(1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H55N7O7S — CID 11534943

About (1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11534943) has the molecular formula C34H55N7O7S and a molecular weight of 705.92 g/mol. Its IUPAC name is (1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11534943
• Molecular Formula: C34H55N7O7S
• Molecular Weight: 705.92 g/mol
• Exact Mass: 705.39
• IUPAC Name: (1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C#CCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C34H55N7O7S/c1-12-14-15-22(26(42)29(44)35-16-13-2)36-28(43)25-24-21(34(24,9)10)19-41(25)30(45)27(33(6,7)8)38-31(46)37-23(32(3,4)5)20-40-18-17-39(11)49(40,47)48/h1,13,21-25,27H,2,14-20H2,3-11H3,(H,35,44)(H,36,43)(H2,37,38,46)/t21-,22?,23+,24-,25?,27+/m0/s1
• InChIKey: AJNDGQFULSPZPI-VZGSUZPUSA-N
• XLogP: 0.86
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.92
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11534943) is (1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#CCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of (1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is AJNDGQFULSPZPI-VZGSUZPUSA-N. The full InChI is InChI=1S/C34H55N7O7S/c1-12-14-15-22(26(42)29(44)35-16-13-2)36-28(43)25-24-21(34(24,9)10)19-41(25)30(45)27(33(6,7)8)38-31(46)37-23(32(3,4)5)20-40-18-17-39(11)49(40,47)48/h1,13,21-25,27H,2,14-20H2,3-11H3,(H,35,44)(H,36,43)(H2,37,38,46)/t21-,22?,23+,24-,25?,27+/m0/s1.

What are the key properties of (1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 705.92 g/mol, XLogP of 0.86, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11534943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).