(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

C20H31N7O6 — CID 175735254

About (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 175735254) has the molecular formula C20H31N7O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 175735254
• Molecular Formula: C20H31N7O6
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.23
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C20H31N7O6/c21-13(7-4-8-24-20(22)23)17(30)25-10-16(29)26-14(9-12-5-2-1-3-6-12)18(31)27-15(11-28)19(32)33/h1-3,5-6,13-15,28H,4,7-11,21H2,(H,25,30)(H,26,29)(H,27,31)(H,32,33)(H4,22,23,24)/t13-,14-,15-/m0/s1
• InChIKey: OVWCIHCVIGLDRG-KKUMJFAQSA-N
• XLogP: -3.23
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	8
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid (CID 175735254) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid is NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is OVWCIHCVIGLDRG-KKUMJFAQSA-N. The full InChI is InChI=1S/C20H31N7O6/c21-13(7-4-8-24-20(22)23)17(30)25-10-16(29)26-14(9-12-5-2-1-3-6-12)18(31)27-15(11-28)19(32)33/h1-3,5-6,13-15,28H,4,7-11,21H2,(H,25,30)(H,26,29)(H,27,31)(H,32,33)(H4,22,23,24)/t13-,14-,15-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 465.51 g/mol, XLogP of -3.23, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175735254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).