(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide

C34H30FN5O5 — CID 144886401

About (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide

(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide (PubChem CID 144886401) has the molecular formula C34H30FN5O5 and a molecular weight of 607.64 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide
• PubChem CID: 144886401
• Molecular Formula: C34H30FN5O5
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.22
• IUPAC Name: (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide
• SMILES: NC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C34H30FN5O5/c35-23-14-12-20(13-15-23)16-28(32(43)38-18-22-8-5-7-21-6-1-2-9-24(21)22)39-33(44)29(17-30(36)41)40-34(45)31(42)26-19-37-27-11-4-3-10-25(26)27/h1-15,19,28-29,37H,16-18H2,(H2,36,41)(H,38,43)(H,39,44)(H,40,45)/t28-,29-/m0/s1
• InChIKey: XIHOJYKNDTVKNS-VMPREFPWSA-N
• XLogP: 3.05
• TPSA: 163.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide?

The IUPAC name of (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide (CID 144886401) is (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide is NC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12.

What is the InChIKey of (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide?

The InChIKey is XIHOJYKNDTVKNS-VMPREFPWSA-N. The full InChI is InChI=1S/C34H30FN5O5/c35-23-14-12-20(13-15-23)16-28(32(43)38-18-22-8-5-7-21-6-1-2-9-24(21)22)39-33(44)29(17-30(36)41)40-34(45)31(42)26-19-37-27-11-4-3-10-25(26)27/h1-15,19,28-29,37H,16-18H2,(H2,36,41)(H,38,43)(H,39,44)(H,40,45)/t28-,29-/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide?

(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide has a molecular weight of 607.64 g/mol, XLogP of 3.05, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide is sourced from PubChem (CID 144886401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).