(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

C41H50FN9O8 — CID 90663351

About (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 90663351) has the molecular formula C41H50FN9O8 and a molecular weight of 815.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
• PubChem CID: 90663351
• Molecular Formula: C41H50FN9O8
• Molecular Weight: 815.90 g/mol
• Exact Mass: 815.38
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
• SMILES: CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C41H50FN9O8/c1-25(2)22-33(38(55)47-32(37(43)54)10-7-21-46-41(44)45)48-39(56)34(23-28-13-18-31(19-14-28)51(58)59)49-40(57)35(24-29-11-16-30(42)17-12-29)50(26(3)52)36(53)20-15-27-8-5-4-6-9-27/h4-6,8-9,11-20,25,32-35H,7,10,21-24H2,1-3H3,(H2,43,54)(H,47,55)(H,48,56)(H,49,57)(H4,44,45,46)/b20-15+/t32-,33-,34-,35-/m0/s1
• InChIKey: VYXJRGYLPBOTKF-UUMRZIGESA-N
• XLogP: 2.02
• TPSA: 275.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.90
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (CID 90663351) is (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-nitrophenyl)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-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is CC(=O)N(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])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-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The InChIKey is VYXJRGYLPBOTKF-UUMRZIGESA-N. The full InChI is InChI=1S/C41H50FN9O8/c1-25(2)22-33(38(55)47-32(37(43)54)10-7-21-46-41(44)45)48-39(56)34(23-28-13-18-31(19-14-28)51(58)59)49-40(57)35(24-29-11-16-30(42)17-12-29)50(26(3)52)36(53)20-15-27-8-5-4-6-9-27/h4-6,8-9,11-20,25,32-35H,7,10,21-24H2,1-3H3,(H2,43,54)(H,47,55)(H,48,56)(H,49,57)(H4,44,45,46)/b20-15+/t32-,33-,34-,35-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 815.90 g/mol, XLogP of 2.02, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 90663351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).