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

C38H38FN5O5 — CID 129094805

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

(2S)-N'-tert-butyl-N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide (PubChem CID 129094805) has the molecular formula C38H38FN5O5 and a molecular weight of 663.75 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[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'-tert-butyl-N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide
• PubChem CID: 129094805
• Molecular Formula: C38H38FN5O5
• Molecular Weight: 663.75 g/mol
• Exact Mass: 663.29
• IUPAC Name: (2S)-N'-tert-butyl-N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide
• SMILES: CC(C)(C)NC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C38H38FN5O5/c1-38(2,3)44-33(45)20-32(43-37(49)34(46)29-22-40-30-14-7-6-13-28(29)30)36(48)42-31(19-23-15-17-26(39)18-16-23)35(47)41-21-25-11-8-10-24-9-4-5-12-27(24)25/h4-18,22,31-32,40H,19-21H2,1-3H3,(H,41,47)(H,42,48)(H,43,49)(H,44,45)/t31?,32-/m0/s1
• InChIKey: VRPWYXLSZMVWQS-JYUUXGOASA-N
• XLogP: 4.48
• TPSA: 149.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	4.48
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'-tert-butyl-N-[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'-tert-butyl-N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide (CID 129094805) is (2S)-N'-tert-butyl-N-[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'-tert-butyl-N-[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'-tert-butyl-N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide is CC(C)(C)NC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12.

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

The InChIKey is VRPWYXLSZMVWQS-JYUUXGOASA-N. The full InChI is InChI=1S/C38H38FN5O5/c1-38(2,3)44-33(45)20-32(43-37(49)34(46)29-22-40-30-14-7-6-13-28(29)30)36(48)42-31(19-23-15-17-26(39)18-16-23)35(47)41-21-25-11-8-10-24-9-4-5-12-27(24)25/h4-18,22,31-32,40H,19-21H2,1-3H3,(H,41,47)(H,42,48)(H,43,49)(H,44,45)/t31?,32-/m0/s1.

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

(2S)-N'-tert-butyl-N-[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 663.75 g/mol, XLogP of 4.48, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-tert-butyl-N-[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 129094805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).