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

C42H56FN11O6 — CID 90663563

About (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-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-propanoylanilino)-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 90663563) has the molecular formula C42H56FN11O6 and a molecular weight of 829.98 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-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-propanoylanilino)-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: 90663563
• Molecular Formula: C42H56FN11O6
• Molecular Weight: 829.98 g/mol
• Exact Mass: 829.44
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
• SMILES: CCC(=O)c1cccc(N(C(C)=O)[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)c1
• InChI: InChI=1S/C42H56FN11O6/c1-5-36(56)28-8-6-9-31(23-28)54(25(4)55)35(22-27-11-15-29(43)16-12-27)40(60)53-34(21-26-13-17-30(18-14-26)50-42(47)48)39(59)52-33(20-24(2)3)38(58)51-32(37(44)57)10-7-19-49-41(45)46/h6,8-9,11-18,23-24,32-35H,5,7,10,19-22H2,1-4H3,(H2,44,57)(H,51,58)(H,52,59)(H,53,60)(H4,45,46,49)(H4,47,48,50)/t32-,33-,34-,35-/m0/s1
• InChIKey: TWVSNYUQCPFPMD-BBACVFHCSA-N
• XLogP: 1.57
• TPSA: 296.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.98
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	8
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)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-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-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (CID 90663563) is (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-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-propanoylanilino)-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-propanoylanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is CCC(=O)c1cccc(N(C(C)=O)[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)c1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-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 TWVSNYUQCPFPMD-BBACVFHCSA-N. The full InChI is InChI=1S/C42H56FN11O6/c1-5-36(56)28-8-6-9-31(23-28)54(25(4)55)35(22-27-11-15-29(43)16-12-27)40(60)53-34(21-26-13-17-30(18-14-26)50-42(47)48)39(59)52-33(20-24(2)3)38(58)51-32(37(44)57)10-7-19-49-41(45)46/h6,8-9,11-18,23-24,32-35H,5,7,10,19-22H2,1-4H3,(H2,44,57)(H,51,58)(H,52,59)(H,53,60)(H4,45,46,49)(H4,47,48,50)/t32-,33-,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-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-propanoylanilino)-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 829.98 g/mol, XLogP of 1.57, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-(N-acetyl-3-propanoylanilino)-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 90663563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).