(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide

C34H40FN7O4 — CID 10770287

About (2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide (PubChem CID 10770287) has the molecular formula C34H40FN7O4 and a molecular weight of 629.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide
• PubChem CID: 10770287
• Molecular Formula: C34H40FN7O4
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.31
• IUPAC Name: (2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(N)=O
• InChI: InChI=1S/C34H40FN7O4/c1-21(2)18-27(31(36)44)41-33(46)29(20-24-10-15-26(16-11-24)39-34(37)38)42-32(45)28(19-23-8-13-25(35)14-9-23)40-30(43)17-12-22-6-4-3-5-7-22/h3-17,21,27-29H,18-20H2,1-2H3,(H2,36,44)(H,40,43)(H,41,46)(H,42,45)(H4,37,38,39)/b17-12+/t27-,28-,29-/m0/s1
• InChIKey: WDOIYCRVKXXVRA-AZTZJBERSA-N
• XLogP: 2.21
• TPSA: 194.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide (CID 10770287) is (2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide?

The InChIKey is WDOIYCRVKXXVRA-AZTZJBERSA-N. The full InChI is InChI=1S/C34H40FN7O4/c1-21(2)18-27(31(36)44)41-33(46)29(20-24-10-15-26(16-11-24)39-34(37)38)42-32(45)28(19-23-8-13-25(35)14-9-23)40-30(43)17-12-22-6-4-3-5-7-22/h3-17,21,27-29H,18-20H2,1-2H3,(H2,36,44)(H,40,43)(H,41,46)(H,42,45)(H4,37,38,39)/b17-12+/t27-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide?

(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide has a molecular weight of 629.74 g/mol, XLogP of 2.21, 15 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10770287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).