(2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide

C34H42N4O6 — CID 144886378

About (2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide

(2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide (PubChem CID 144886378) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is (2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide
• PubChem CID: 144886378
• Molecular Formula: C34H42N4O6
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.31
• IUPAC Name: (2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide
• SMILES: CO[C@@H]1C[C@]1(NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCCc1ccccc1)C(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C34H42N4O6/c1-33(2,3)44-38-30(40)20-27(36-29(39)19-10-14-23-12-6-5-7-13-23)31(41)37-34(21-28(34)43-4)32(42)35-22-25-17-11-16-24-15-8-9-18-26(24)25/h5-9,11-13,15-18,27-28H,10,14,19-22H2,1-4H3,(H,35,42)(H,36,39)(H,37,41)(H,38,40)/t27-,28+,34+/m0/s1
• InChIKey: XYRFQOFYUHAYFX-HBVNVMGMSA-N
• XLogP: 3.47
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide?

The IUPAC name of (2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide (CID 144886378) is (2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide.

What is the SMILES notation for (2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide?

The canonical SMILES for (2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide is CO[C@@H]1C[C@]1(NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCCc1ccccc1)C(=O)NCc1cccc2ccccc12.

What is the InChIKey of (2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide?

The InChIKey is XYRFQOFYUHAYFX-HBVNVMGMSA-N. The full InChI is InChI=1S/C34H42N4O6/c1-33(2,3)44-38-30(40)20-27(36-29(39)19-10-14-23-12-6-5-7-13-23)31(41)37-34(21-28(34)43-4)32(42)35-22-25-17-11-16-24-15-8-9-18-26(24)25/h5-9,11-13,15-18,27-28H,10,14,19-22H2,1-4H3,(H,35,42)(H,36,39)(H,37,41)(H,38,40)/t27-,28+,34+/m0/s1.

What are the key properties of (2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide?

(2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide has a molecular weight of 602.73 g/mol, XLogP of 3.47, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R,2R)-2-methoxy-1-(naphthalen-1-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(4-phenylbutanoylamino)butanediamide is sourced from PubChem (CID 144886378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).