(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid

C25H35N7O5 — CID 175747779

About (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 175747779) has the molecular formula C25H35N7O5 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 175747779
• Molecular Formula: C25H35N7O5
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.27
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@H](C)C(=O)O
• InChI: InChI=1S/C25H35N7O5/c1-14(21(33)31-15(2)24(36)37)30-23(35)20(8-5-11-29-25(27)28)32-22(34)19(26)13-16-9-10-17-6-3-4-7-18(17)12-16/h3-4,6-7,9-10,12,14-15,19-20H,5,8,11,13,26H2,1-2H3,(H,30,35)(H,31,33)(H,32,34)(H,36,37)(H4,27,28,29)/t14-,15+,19-,20-/m0/s1
• InChIKey: ZPZOIWCVHFRDHT-VZJWBNGJSA-N
• XLogP: -0.66
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid (CID 175747779) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is ZPZOIWCVHFRDHT-VZJWBNGJSA-N. The full InChI is InChI=1S/C25H35N7O5/c1-14(21(33)31-15(2)24(36)37)30-23(35)20(8-5-11-29-25(27)28)32-22(34)19(26)13-16-9-10-17-6-3-4-7-18(17)12-16/h3-4,6-7,9-10,12,14-15,19-20H,5,8,11,13,26H2,1-2H3,(H,30,35)(H,31,33)(H,32,34)(H,36,37)(H4,27,28,29)/t14-,15+,19-,20-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid?

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 513.60 g/mol, XLogP of -0.66, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 175747779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).