(2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

C39H51ClFN11O5 — CID 90663334

About (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 90663334) has the molecular formula C39H51ClFN11O5 and a molecular weight of 808.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
• PubChem CID: 90663334
• Molecular Formula: C39H51ClFN11O5
• Molecular Weight: 808.36 g/mol
• Exact Mass: 807.37
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
• SMILES: CC(=O)N(c1cccc(Cl)c1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C39H51ClFN11O5/c1-22(2)18-31(35(55)49-30(34(42)54)8-5-17-47-38(43)44)50-36(56)32(19-24-11-15-28(16-12-24)48-39(45)46)51-37(57)33(20-25-9-13-27(41)14-10-25)52(23(3)53)29-7-4-6-26(40)21-29/h4,6-7,9-16,21-22,30-33H,5,8,17-20H2,1-3H3,(H2,42,54)(H,49,55)(H,50,56)(H,51,57)(H4,43,44,47)(H4,45,46,48)/t30-,31-,32-,33-/m0/s1
• InChIKey: HJYZXHPWNOZLDO-YRCZKMHPSA-N
• XLogP: 1.63
• TPSA: 279.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.36
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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 (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (CID 90663334) is (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is CC(=O)N(c1cccc(Cl)c1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The InChIKey is HJYZXHPWNOZLDO-YRCZKMHPSA-N. The full InChI is InChI=1S/C39H51ClFN11O5/c1-22(2)18-31(35(55)49-30(34(42)54)8-5-17-47-38(43)44)50-36(56)32(19-24-11-15-28(16-12-24)48-39(45)46)51-37(57)33(20-25-9-13-27(41)14-10-25)52(23(3)53)29-7-4-6-26(40)21-29/h4,6-7,9-16,21-22,30-33H,5,8,17-20H2,1-3H3,(H2,42,54)(H,49,55)(H,50,56)(H,51,57)(H4,43,44,47)(H4,45,46,48)/t30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 808.36 g/mol, XLogP of 1.63, 20 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-chloroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 90663334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).