(1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide

C36H59N5O7S — CID 143105825

About (1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide

(1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 143105825) has the molecular formula C36H59N5O7S and a molecular weight of 705.96 g/mol. Its IUPAC name is (1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
• PubChem CID: 143105825
• Molecular Formula: C36H59N5O7S
• Molecular Weight: 705.96 g/mol
• Exact Mass: 705.41
• IUPAC Name: (1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
• SMILES: C#CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)C(=O)NCC
• InChI: InChI=1S/C36H59N5O7S/c1-11-13-17-25(27(42)30(44)37-12-2)38-29(43)26-23-20-35(9,10)24(23)21-41(26)31(45)28(33(3,4)5)39-32(46)40-36(18-15-14-16-19-36)22-49(47,48)34(6,7)8/h1,23-26,28H,12-22H2,2-10H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25?,26-,28+/m0/s1
• InChIKey: NANMFUSTNLODEQ-JFHOBNPCSA-N
• XLogP: 3.09
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.96
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The IUPAC name of (1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide (CID 143105825) is (1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide.

What is the SMILES notation for (1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The canonical SMILES for (1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide is C#CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)C(=O)NCC.

What is the InChIKey of (1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The InChIKey is NANMFUSTNLODEQ-JFHOBNPCSA-N. The full InChI is InChI=1S/C36H59N5O7S/c1-11-13-17-25(27(42)30(44)37-12-2)38-29(43)26-23-20-35(9,10)24(23)21-41(26)31(45)28(33(3,4)5)39-32(46)40-36(18-15-14-16-19-36)22-49(47,48)34(6,7)8/h1,23-26,28H,12-22H2,2-10H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25?,26-,28+/m0/s1.

What are the key properties of (1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

(1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 705.96 g/mol, XLogP of 3.09, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 143105825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).