(1R,2S,5S)-N-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H32F3N5O5 — CID 176524523

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 176524523) has the molecular formula C30H32F3N5O5 and a molecular weight of 599.61 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 176524523
• Molecular Formula: C30H32F3N5O5
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.24
• IUPAC Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC12CC([C@H](NC(=O)C(F)(F)F)C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C#N)CC3C(=C=O)Nc5ccccc53)C4(C)C)(CO1)C2
• InChI: InChI=1S/C30H32F3N5O5/c1-27(2)18-10-38(25(41)23(37-26(42)30(31,32)33)29-12-28(3,13-29)43-14-29)22(21(18)27)24(40)35-15(9-34)8-17-16-6-4-5-7-19(16)36-20(17)11-39/h4-7,15,17-18,21-23,36H,8,10,12-14H2,1-3H3,(H,35,40)(H,37,42)/t15-,17?,18-,21-,22-,23+,28?,29?/m0/s1
• InChIKey: RPBGGVYWFDHTIG-XSZTZZNZSA-N
• XLogP: 2.41
• TPSA: 140.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
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-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 176524523) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-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-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC12CC([C@H](NC(=O)C(F)(F)F)C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C#N)CC3C(=C=O)Nc5ccccc53)C4(C)C)(CO1)C2.

What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is RPBGGVYWFDHTIG-XSZTZZNZSA-N. The full InChI is InChI=1S/C30H32F3N5O5/c1-27(2)18-10-38(25(41)23(37-26(42)30(31,32)33)29-12-28(3,13-29)43-14-29)22(21(18)27)24(40)35-15(9-34)8-17-16-6-4-5-7-19(16)36-20(17)11-39/h4-7,15,17-18,21-23,36H,8,10,12-14H2,1-3H3,(H,35,40)(H,37,42)/t15-,17?,18-,21-,22-,23+,28?,29?/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 599.61 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[2-(oxomethylidene)-1,3-dihydroindol-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 176524523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).