(1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H38F5N5O6 — CID 167481991

About (1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481991) has the molecular formula C27H38F5N5O6 and a molecular weight of 623.62 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167481991
• Molecular Formula: C27H38F5N5O6
• Molecular Weight: 623.62 g/mol
• Exact Mass: 623.27
• IUPAC Name: (1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C[C@@H](OC1CC(F)(F)C1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC(C)(C)NC1=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C27H38F5N5O6/c1-11(43-13-8-26(28,29)9-13)17(35-23(42)27(30,31)32)22(41)37-10-14-16(25(14,4)5)18(37)21(40)34-15(19(33)38)6-12-7-24(2,3)36-20(12)39/h11-18H,6-10H2,1-5H3,(H2,33,38)(H,34,40)(H,35,42)(H,36,39)/t11-,12-,14+,15+,16+,17+,18+/m1/s1
• InChIKey: BTEFEKBDMIWOGD-KHSXXGNLSA-N
• XLogP: 0.99
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.62
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481991) is (1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](OC1CC(F)(F)C1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC(C)(C)NC1=O)C(N)=O)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is BTEFEKBDMIWOGD-KHSXXGNLSA-N. The full InChI is InChI=1S/C27H38F5N5O6/c1-11(43-13-8-26(28,29)9-13)17(35-23(42)27(30,31)32)22(41)37-10-14-16(25(14,4)5)18(37)21(40)34-15(19(33)38)6-12-7-24(2,3)36-20(12)39/h11-18H,6-10H2,1-5H3,(H2,33,38)(H,34,40)(H,35,42)(H,36,39)/t11-,12-,14+,15+,16+,17+,18+/m1/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 623.62 g/mol, XLogP of 0.99, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]-3-[(2S,3R)-3-(3,3-difluorocyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).