(1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H36F3N5O5 — CID 176527924

About (1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 176527924) has the molecular formula C28H36F3N5O5 and a molecular weight of 579.62 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 176527924
• Molecular Formula: C28H36F3N5O5
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.27
• IUPAC Name: (1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCNC3=C=O)C(N)=C=O)N(C(=O)C(NC(=O)C(F)(F)F)C3CC4(CCC4)C3)C[C@@H]21
• InChI: InChI=1S/C28H36F3N5O5/c1-26(2)16-11-36(24(40)21(35-25(41)28(29,30)31)15-9-27(10-15)5-3-6-27)22(20(16)26)23(39)34-18(17(32)12-37)8-14-4-7-33-19(14)13-38/h14-16,18,20-22,33H,3-11,32H2,1-2H3,(H,34,39)(H,35,41)/t14-,16-,18-,20-,21?,22-/m0/s1
• InChIKey: AHLPJPWOOSPGDX-VEFNXYIBSA-N
• XLogP: 0.97
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 176527924) is (1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCNC3=C=O)C(N)=C=O)N(C(=O)C(NC(=O)C(F)(F)F)C3CC4(CCC4)C3)C[C@@H]21.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is AHLPJPWOOSPGDX-VEFNXYIBSA-N. The full InChI is InChI=1S/C28H36F3N5O5/c1-26(2)16-11-36(24(40)21(35-25(41)28(29,30)31)15-9-27(10-15)5-3-6-27)22(20(16)26)23(39)34-18(17(32)12-37)8-14-4-7-33-19(14)13-38/h14-16,18,20-22,33H,3-11,32H2,1-2H3,(H,34,39)(H,35,41)/t14-,16-,18-,20-,21?,22-/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 579.62 g/mol, XLogP of 0.97, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-3-amino-4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]-6,6-dimethyl-3-[2-spiro[3.3]heptan-2-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 176527924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).