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

C39H52FN11O5S — CID 10533387

About (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)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-[(2-phenylsulfanylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide (PubChem CID 10533387) has the molecular formula C39H52FN11O5S and a molecular weight of 805.98 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-[(2-phenylsulfanylacetyl)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-[(2-phenylsulfanylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide
• PubChem CID: 10533387
• Molecular Formula: C39H52FN11O5S
• Molecular Weight: 805.98 g/mol
• Exact Mass: 805.39
• 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-[(2-phenylsulfanylacetyl)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)CSc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C39H52FN11O5S/c1-23(2)19-30(35(54)49-29(34(41)53)9-6-18-46-38(42)43)50-37(56)32(21-25-12-16-27(17-13-25)47-39(44)45)51-36(55)31(20-24-10-14-26(40)15-11-24)48-33(52)22-57-28-7-4-3-5-8-28/h3-5,7-8,10-17,23,29-32H,6,9,18-22H2,1-2H3,(H2,41,53)(H,48,52)(H,49,54)(H,50,56)(H,51,55)(H4,42,43,46)(H4,44,45,47)/t29-,30-,31-,32-/m0/s1
• InChIKey: YDNGRTKFBBLIQS-YDPTYEFTSA-N
• XLogP: 0.83
• TPSA: 288.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.98
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)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-[(2-phenylsulfanylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide (CID 10533387) is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)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-[(2-phenylsulfanylacetyl)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-[(2-phenylsulfanylacetyl)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)CSc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

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-[(2-phenylsulfanylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide?

The InChIKey is YDNGRTKFBBLIQS-YDPTYEFTSA-N. The full InChI is InChI=1S/C39H52FN11O5S/c1-23(2)19-30(35(54)49-29(34(41)53)9-6-18-46-38(42)43)50-37(56)32(21-25-12-16-27(17-13-25)47-39(44)45)51-36(55)31(20-24-10-14-26(40)15-11-24)48-33(52)22-57-28-7-4-3-5-8-28/h3-5,7-8,10-17,23,29-32H,6,9,18-22H2,1-2H3,(H2,41,53)(H,48,52)(H,49,54)(H,50,56)(H,51,55)(H4,42,43,46)(H4,44,45,47)/t29-,30-,31-,32-/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-[(2-phenylsulfanylacetyl)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-[(2-phenylsulfanylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide has a molecular weight of 805.98 g/mol, XLogP of 0.83, 22 rotatable bonds, 9 hydrogen bond donors, and 8 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-[(2-phenylsulfanylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10533387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).