(E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide

C39H58FN11O5 — CID 10842947

About (E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide

(E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide (PubChem CID 10842947) has the molecular formula C39H58FN11O5 and a molecular weight of 779.96 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide
• PubChem CID: 10842947
• Molecular Formula: C39H58FN11O5
• Molecular Weight: 779.96 g/mol
• Exact Mass: 779.46
• IUPAC Name: (E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide
• SMILES: CCCCC/C=C/C(=O)N[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/C39H58FN11O5/c1-4-5-6-7-8-11-33(52)48-31(22-25-12-16-27(40)17-13-25)36(55)51-32(23-26-14-18-28(19-15-26)47-39(44)45)37(56)50-30(21-24(2)3)35(54)49-29(34(41)53)10-9-20-46-38(42)43/h8,11-19,24,29-32H,4-7,9-10,20-23H2,1-3H3,(H2,41,53)(H,48,52)(H,49,54)(H,50,56)(H,51,55)(H4,42,43,46)(H4,44,45,47)/b11-8+/t29-,30-,31-,32-/m0/s1
• InChIKey: SMNQMGMLVLEAGD-GOSYWJIYSA-N
• XLogP: 1.18
• TPSA: 288.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.96
LogP ≤ 5	1.18
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 (E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide?

The IUPAC name of (E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide (CID 10842947) is (E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide?

The canonical SMILES for (E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide is CCCCC/C=C/C(=O)N[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 (E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide?

The InChIKey is SMNQMGMLVLEAGD-GOSYWJIYSA-N. The full InChI is InChI=1S/C39H58FN11O5/c1-4-5-6-7-8-11-33(52)48-31(22-25-12-16-27(40)17-13-25)36(55)51-32(23-26-14-18-28(19-15-26)47-39(44)45)37(56)50-30(21-24(2)3)35(54)49-29(34(41)53)10-9-20-46-38(42)43/h8,11-19,24,29-32H,4-7,9-10,20-23H2,1-3H3,(H2,41,53)(H,48,52)(H,49,54)(H,50,56)(H,51,55)(H4,42,43,46)(H4,44,45,47)/b11-8+/t29-,30-,31-,32-/m0/s1.

What are the key properties of (E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide?

(E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide has a molecular weight of 779.96 g/mol, XLogP of 1.18, 24 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide is sourced from PubChem (CID 10842947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).