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

C25H38N4O5 — CID 58821439

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

(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2R)-2-isocyanato-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58821439) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2R)-2-isocyanato-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2R)-2-isocyanato-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58821439
• Molecular Formula: C25H38N4O5
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.28
• IUPAC Name: (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2R)-2-isocyanato-3,3-dimethylbutanoyl]-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](N=C=O)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C25H38N4O5/c1-8-10-11-16(19(31)22(33)26-12-9-2)28-21(32)18-17-15(25(17,6)7)13-29(18)23(34)20(27-14-30)24(3,4)5/h9,15-18,20H,2,8,10-13H2,1,3-7H3,(H,26,33)(H,28,32)/t15-,16?,17-,18-,20-/m0/s1
• InChIKey: XUXFZXLSZKXZAR-LEUZCIGGSA-N
• XLogP: 1.77
• TPSA: 125.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2R)-2-isocyanato-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58821439) is (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2R)-2-isocyanato-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2R)-2-isocyanato-3,3-dimethylbutanoyl]-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](N=C=O)C(C)(C)C)C2(C)C.

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

The InChIKey is XUXFZXLSZKXZAR-LEUZCIGGSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-8-10-11-16(19(31)22(33)26-12-9-2)28-21(32)18-17-15(25(17,6)7)13-29(18)23(34)20(27-14-30)24(3,4)5/h9,15-18,20H,2,8,10-13H2,1,3-7H3,(H,26,33)(H,28,32)/t15-,16?,17-,18-,20-/m0/s1.

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

(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2R)-2-isocyanato-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 474.60 g/mol, XLogP of 1.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2R)-2-isocyanato-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58821439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).