(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

C38H43FN4O4 — CID 162648106

About (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 162648106) has the molecular formula C38H43FN4O4 and a molecular weight of 638.78 g/mol. Its IUPAC name is (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

• Compound Name: (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
• PubChem CID: 162648106
• Molecular Formula: C38H43FN4O4
• Molecular Weight: 638.78 g/mol
• Exact Mass: 638.33
• IUPAC Name: (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
• SMILES: CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C38H43FN4O4/c1-38(2,3)25-41-35(45)23-33(42-34(44)21-18-26-10-5-4-6-11-26)37(47)43-32(22-27-16-19-30(39)20-17-27)36(46)40-24-29-14-9-13-28-12-7-8-15-31(28)29/h4-17,19-20,32-33H,18,21-25H2,1-3H3,(H,40,46)(H,41,45)(H,42,44)(H,43,47)/t32-,33-/m0/s1
• InChIKey: QSVKSIWAHNBTFT-LQJZCPKCSA-N
• XLogP: 4.99
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.78
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?

The IUPAC name of (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (CID 162648106) is (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.

What is the SMILES notation for (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?

The canonical SMILES for (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12.

What is the InChIKey of (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?

The InChIKey is QSVKSIWAHNBTFT-LQJZCPKCSA-N. The full InChI is InChI=1S/C38H43FN4O4/c1-38(2,3)25-41-35(45)23-33(42-34(44)21-18-26-10-5-4-6-11-26)37(47)43-32(22-27-16-19-30(39)20-17-27)36(46)40-24-29-14-9-13-28-12-7-8-15-31(28)29/h4-17,19-20,32-33H,18,21-25H2,1-3H3,(H,40,46)(H,41,45)(H,42,44)(H,43,47)/t32-,33-/m0/s1.

What are the key properties of (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?

(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 638.78 g/mol, XLogP of 4.99, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 162648106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).