(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H46N4O5 — CID 170054162

About (1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170054162) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is (1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 170054162
• Molecular Formula: C32H46N4O5
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.35
• IUPAC Name: (1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)C(NC(=O)[C@@H]1C[C@H]1c1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@]1(C=O)CCNC1)C2(C)C
• InChI: InChI=1S/C32H46N4O5/c1-30(2,3)26(35-27(39)22-13-21(22)19-9-7-6-8-10-19)29(41)36-15-23-24(31(23,4)5)25(36)28(40)34-20(16-37)14-32(18-38)11-12-33-17-32/h6-10,18,20-26,33,37H,11-17H2,1-5H3,(H,34,40)(H,35,39)/t20-,21-,22+,23-,24-,25-,26?,32+/m0/s1
• InChIKey: WSTZMWKNJIMXTI-QKKRNYIISA-N
• XLogP: 1.85
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170054162) is (1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)C(NC(=O)[C@@H]1C[C@H]1c1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@]1(C=O)CCNC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is WSTZMWKNJIMXTI-QKKRNYIISA-N. The full InChI is InChI=1S/C32H46N4O5/c1-30(2,3)26(35-27(39)22-13-21(22)19-9-7-6-8-10-19)29(41)36-15-23-24(31(23,4)5)25(36)28(40)34-20(16-37)14-32(18-38)11-12-33-17-32/h6-10,18,20-26,33,37H,11-17H2,1-5H3,(H,34,40)(H,35,39)/t20-,21-,22+,23-,24-,25-,26?,32+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 566.74 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[3,3-dimethyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-N-[(2S)-1-[(3R)-3-formylpyrrolidin-3-yl]-3-hydroxypropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170054162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).