(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H59N7O7 — CID 25231486

About (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25231486) has the molecular formula C36H59N7O7 and a molecular weight of 701.91 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 25231486
• Molecular Formula: C36H59N7O7
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.45
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)NC(C)(C)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C36H59N7O7/c1-13-15-16-21(25(44)28(46)37-17-14-2)38-27(45)24-23-20(35(23,9)10)18-42(24)29(47)26(34(6,7)8)40-31(49)39-22(33(3,4)5)19-43-30(48)36(11,12)41-32(43)50/h14,20-24,26H,2,13,15-19H2,1,3-12H3,(H,37,46)(H,38,45)(H,41,50)(H2,39,40,49)/t20-,21?,22-,23-,24-,26+/m0/s1
• InChIKey: HFYUUCLBUZWXSD-JPUJIRCBSA-N
• XLogP: 2.47
• TPSA: 186.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25231486) is (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)NC(C)(C)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is HFYUUCLBUZWXSD-JPUJIRCBSA-N. The full InChI is InChI=1S/C36H59N7O7/c1-13-15-16-21(25(44)28(46)37-17-14-2)38-27(45)24-23-20(35(23,9)10)18-42(24)29(47)26(34(6,7)8)40-31(49)39-22(33(3,4)5)19-43-30(48)36(11,12)41-32(43)50/h14,20-24,26H,2,13,15-19H2,1,3-12H3,(H,37,46)(H,38,45)(H,41,50)(H2,39,40,49)/t20-,21?,22-,23-,24-,26+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 701.91 g/mol, XLogP of 2.47, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25231486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).