(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide

C41H54FN11O5 — CID 10581181

About (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide (PubChem CID 10581181) has the molecular formula C41H54FN11O5 and a molecular weight of 799.95 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide
• PubChem CID: 10581181
• Molecular Formula: C41H54FN11O5
• Molecular Weight: 799.95 g/mol
• Exact Mass: 799.43
• IUPAC Name: (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide
• SMILES: Cc1ccc(/C=C/C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(N=C(N)N)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
• InChI: InChI=1S/C41H54FN11O5/c1-24(2)21-32(37(56)51-31(36(43)55)5-4-20-48-40(44)45)52-39(58)34(23-28-12-17-30(18-13-28)49-41(46)47)53-38(57)33(22-27-10-15-29(42)16-11-27)50-35(54)19-14-26-8-6-25(3)7-9-26/h6-19,24,31-34H,4-5,20-23H2,1-3H3,(H2,43,55)(H,50,54)(H,51,56)(H,52,58)(H,53,57)(H4,44,45,48)(H4,46,47,49)/b19-14+/t31-,32-,33-,34-/m0/s1
• InChIKey: LJUUPQJZGLBVRJ-SMRFIHKGSA-N
• XLogP: 1.06
• TPSA: 288.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.95
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	9
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide (CID 10581181) is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide.

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

The canonical SMILES for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide is Cc1ccc(/C=C/C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(N=C(N)N)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1.

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

The InChIKey is LJUUPQJZGLBVRJ-SMRFIHKGSA-N. The full InChI is InChI=1S/C41H54FN11O5/c1-24(2)21-32(37(56)51-31(36(43)55)5-4-20-48-40(44)45)52-39(58)34(23-28-12-17-30(18-13-28)49-41(46)47)53-38(57)33(22-27-10-15-29(42)16-11-27)50-35(54)19-14-26-8-6-25(3)7-9-26/h6-19,24,31-34H,4-5,20-23H2,1-3H3,(H2,43,55)(H,50,54)(H,51,56)(H,52,58)(H,53,57)(H4,44,45,48)(H4,46,47,49)/b19-14+/t31-,32-,33-,34-/m0/s1.

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

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide has a molecular weight of 799.95 g/mol, XLogP of 1.06, 21 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10581181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).