(2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide

C31H36N4O5 — CID 162663520

About (2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide

(2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide (PubChem CID 162663520) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is (2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide
• PubChem CID: 162663520
• Molecular Formula: C31H36N4O5
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.27
• IUPAC Name: (2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide
• SMILES: COC[C@H](NC(=O)[C@H](CC(=O)N1CCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C31H36N4O5/c1-40-21-27(30(38)32-20-24-13-7-12-23-11-5-6-14-25(23)24)34-31(39)26(19-29(37)35-17-8-18-35)33-28(36)16-15-22-9-3-2-4-10-22/h2-7,9-14,26-27H,8,15-21H2,1H3,(H,32,38)(H,33,36)(H,34,39)/t26-,27-/m0/s1
• InChIKey: WYEJUIOZTFBSJR-SVBPBHIXSA-N
• XLogP: 2.33
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide?

The IUPAC name of (2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide (CID 162663520) is (2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide.

What is the SMILES notation for (2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide?

The canonical SMILES for (2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide is COC[C@H](NC(=O)[C@H](CC(=O)N1CCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12.

What is the InChIKey of (2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide?

The InChIKey is WYEJUIOZTFBSJR-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-40-21-27(30(38)32-20-24-13-7-12-23-11-5-6-14-25(23)24)34-31(39)26(19-29(37)35-17-8-18-35)33-28(36)16-15-22-9-3-2-4-10-22/h2-7,9-14,26-27H,8,15-21H2,1H3,(H,32,38)(H,33,36)(H,34,39)/t26-,27-/m0/s1.

What are the key properties of (2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide?

(2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide has a molecular weight of 544.65 g/mol, XLogP of 2.33, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide is sourced from PubChem (CID 162663520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).