(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H52N6O8S — CID 89375033

About (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89375033) has the molecular formula C36H52N6O8S and a molecular weight of 728.91 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)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)-3-methyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89375033
• Molecular Formula: C36H52N6O8S
• Molecular Weight: 728.91 g/mol
• Exact Mass: 728.36
• IUPAC Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)c3ccccc3S1(=O)=O)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C36H52N6O8S/c1-10-14-23(28(43)31(45)37-17-11-2)38-30(44)27-26-22(36(26,8)9)18-41(27)33(47)29(35(5,6)7)40-34(48)39-24(20(3)4)19-42-32(46)21-15-12-13-16-25(21)51(42,49)50/h11-13,15-16,20,22-24,26-27,29H,2,10,14,17-19H2,1,3-9H3,(H,37,45)(H,38,44)(H2,39,40,48)/t22-,23?,24+,26-,27-,29+/m0/s1
• InChIKey: YLXHASSHPVTHQZ-AGHUHZAZSA-N
• XLogP: 2.21
• TPSA: 191.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.91
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)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)-3-methyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89375033) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)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)-3-methyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)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)-3-methyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)c3ccccc3S1(=O)=O)C(C)C)C(C)(C)C)C2(C)C.

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

The InChIKey is YLXHASSHPVTHQZ-AGHUHZAZSA-N. The full InChI is InChI=1S/C36H52N6O8S/c1-10-14-23(28(43)31(45)37-17-11-2)38-30(44)27-26-22(36(26,8)9)18-41(27)33(47)29(35(5,6)7)40-34(48)39-24(20(3)4)19-42-32(46)21-15-12-13-16-25(21)51(42,49)50/h11-13,15-16,20,22-24,26-27,29H,2,10,14,17-19H2,1,3-9H3,(H,37,45)(H,38,44)(H2,39,40,48)/t22-,23?,24+,26-,27-,29+/m0/s1.

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

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 728.91 g/mol, XLogP of 2.21, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89375033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).