N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide

C34H35F3N6O3 — CID 16728334

About N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide

N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 16728334) has the molecular formula C34H35F3N6O3 and a molecular weight of 632.69 g/mol. Its IUPAC name is N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 16728334
• Molecular Formula: C34H35F3N6O3
• Molecular Weight: 632.69 g/mol
• Exact Mass: 632.27
• IUPAC Name: N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)c1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C34H35F3N6O3/c35-34(36,37)27-15-13-25(14-16-27)31(45)42-20-21-7-11-24(12-8-21)30(44)29(6-3-17-41-33(39)40)43-32(46)28(38)19-22-9-10-23-4-1-2-5-26(23)18-22/h1-2,4-5,7-16,18,28-29H,3,6,17,19-20,38H2,(H,42,45)(H,43,46)(H4,39,40,41)/t28-,29-/m0/s1
• InChIKey: FKFYEZUHJHTOSV-VMPREFPWSA-N
• XLogP: 4.08
• TPSA: 165.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.69
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide (CID 16728334) is N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide is NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)c1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide?

The InChIKey is FKFYEZUHJHTOSV-VMPREFPWSA-N. The full InChI is InChI=1S/C34H35F3N6O3/c35-34(36,37)27-15-13-25(14-16-27)31(45)42-20-21-7-11-24(12-8-21)30(44)29(6-3-17-41-33(39)40)43-32(46)28(38)19-22-9-10-23-4-1-2-5-26(23)18-22/h1-2,4-5,7-16,18,28-29H,3,6,17,19-20,38H2,(H,42,45)(H,43,46)(H4,39,40,41)/t28-,29-/m0/s1.

What are the key properties of N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide?

N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 632.69 g/mol, XLogP of 4.08, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 16728334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).