(1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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 25232178

About (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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 25232178) 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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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: 25232178
• Molecular Formula: C36H59N7O7
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.45
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)CN(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C36H59N7O7/c1-12-14-15-22(28(46)31(48)37-16-13-2)38-30(47)27-26-21(36(26,9)10)17-43(27)32(49)29(35(6,7)8)40-33(50)39-23(34(3,4)5)18-42-24(44)19-41(11)20-25(42)45/h13,21-23,26-27,29H,2,12,14-20H2,1,3-11H3,(H,37,48)(H,38,47)(H2,39,40,50)/t21-,22?,23-,26-,27-,29+/m0/s1
• InChIKey: CHBVPWHSFXJKLT-JOLIEUCHSA-N
• XLogP: 1.44
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	1.44
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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 25232178) is (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)CN(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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 CHBVPWHSFXJKLT-JOLIEUCHSA-N. The full InChI is InChI=1S/C36H59N7O7/c1-12-14-15-22(28(46)31(48)37-16-13-2)38-30(47)27-26-21(36(26,9)10)17-43(27)32(49)29(35(6,7)8)40-33(50)39-23(34(3,4)5)18-42-24(44)19-41(11)20-25(42)45/h13,21-23,26-27,29H,2,12,14-20H2,1,3-11H3,(H,37,48)(H,38,47)(H2,39,40,50)/t21-,22?,23-,26-,27-,29+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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 1.44, 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)-2-[[(2R)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-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 25232178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).