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

C37H55FN12O6 — CID 10676720

About (2S)-2-[[(2S)-2-[[(2S)-2-(4-acetamidobutanoylamino)-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-(4-acetamidobutanoylamino)-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 10676720) has the molecular formula C37H55FN12O6 and a molecular weight of 782.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(4-acetamidobutanoylamino)-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-(4-acetamidobutanoylamino)-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: 10676720
• Molecular Formula: C37H55FN12O6
• Molecular Weight: 782.92 g/mol
• Exact Mass: 782.44
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-(4-acetamidobutanoylamino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
• SMILES: CC(=O)NCCCC(=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/C37H55FN12O6/c1-21(2)18-28(33(54)48-27(32(39)53)6-4-17-45-36(40)41)49-35(56)30(20-24-10-14-26(15-11-24)46-37(42)43)50-34(55)29(19-23-8-12-25(38)13-9-23)47-31(52)7-5-16-44-22(3)51/h8-15,21,27-30H,4-7,16-20H2,1-3H3,(H2,39,53)(H,44,51)(H,47,52)(H,48,54)(H,49,56)(H,50,55)(H4,40,41,45)(H4,42,43,46)/t27-,28-,29-,30-/m0/s1
• InChIKey: TWTGSDUARTUJOE-KRCBVYEFSA-N
• XLogP: -1.04
• TPSA: 317.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.92
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	10
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-(4-acetamidobutanoylamino)-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-(4-acetamidobutanoylamino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (CID 10676720) is (2S)-2-[[(2S)-2-[[(2S)-2-(4-acetamidobutanoylamino)-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-(4-acetamidobutanoylamino)-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-(4-acetamidobutanoylamino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is CC(=O)NCCCC(=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 (2S)-2-[[(2S)-2-[[(2S)-2-(4-acetamidobutanoylamino)-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 TWTGSDUARTUJOE-KRCBVYEFSA-N. The full InChI is InChI=1S/C37H55FN12O6/c1-21(2)18-28(33(54)48-27(32(39)53)6-4-17-45-36(40)41)49-35(56)30(20-24-10-14-26(15-11-24)46-37(42)43)50-34(55)29(19-23-8-12-25(38)13-9-23)47-31(52)7-5-16-44-22(3)51/h8-15,21,27-30H,4-7,16-20H2,1-3H3,(H2,39,53)(H,44,51)(H,47,52)(H,48,54)(H,49,56)(H,50,55)(H4,40,41,45)(H4,42,43,46)/t27-,28-,29-,30-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(4-acetamidobutanoylamino)-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-(4-acetamidobutanoylamino)-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 782.92 g/mol, XLogP of -1.04, 23 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-(4-acetamidobutanoylamino)-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 10676720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).