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

C32H45N5O4 — CID 170053131

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

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-methylimino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170053131) has the molecular formula C32H45N5O4 and a molecular weight of 563.74 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-methylimino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-methylimino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 170053131
• Molecular Formula: C32H45N5O4
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.35
• IUPAC Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-methylimino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H]1c1ccccc1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C32H45N5O4/c1-31(2,3)26(36-28(39)22-15-21(22)18-10-8-7-9-11-18)30(41)37-17-23-24(32(23,4)5)25(37)29(40)35-20(16-33-6)14-19-12-13-34-27(19)38/h7-11,16,19-26H,12-15,17H2,1-6H3,(H,34,38)(H,35,40)(H,36,39)/b33-16+/t19-,20-,21+,22+,23-,24-,25-,26+/m0/s1
• InChIKey: IGASGHWZBBZDHL-JCEZWYBMSA-N
• XLogP: 2.52
• TPSA: 119.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-methylimino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170053131) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-methylimino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-methylimino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H]1c1ccccc1)C(C)(C)C)C2(C)C.

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

The InChIKey is IGASGHWZBBZDHL-JCEZWYBMSA-N. The full InChI is InChI=1S/C32H45N5O4/c1-31(2,3)26(36-28(39)22-15-21(22)18-10-8-7-9-11-18)30(41)37-17-23-24(32(23,4)5)25(37)29(40)35-20(16-33-6)14-19-12-13-34-27(19)38/h7-11,16,19-26H,12-15,17H2,1-6H3,(H,34,38)(H,35,40)(H,36,39)/b33-16+/t19-,20-,21+,22+,23-,24-,25-,26+/m0/s1.

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

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-methylimino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 563.74 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-methylimino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170053131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).