(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid

C22H37N7O5 — CID 175935756

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid (PubChem CID 175935756) has the molecular formula C22H37N7O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid
• PubChem CID: 175935756
• Molecular Formula: C22H37N7O5
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.29
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C22H37N7O5/c23-12-2-1-5-17(28-19(31)16(24)4-3-13-27-22(25)26)20(32)29-18(21(33)34)11-8-14-6-9-15(30)10-7-14/h6-7,9-10,16-18,30H,1-5,8,11-13,23-24H2,(H,28,31)(H,29,32)(H,33,34)(H4,25,26,27)/t16-,17-,18-/m0/s1
• InChIKey: LXOQOTITKARDKJ-BZSNNMDCSA-N
• XLogP: -1.11
• TPSA: 232.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	-1.11
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)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid (CID 175935756) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid is NCCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid?

The InChIKey is LXOQOTITKARDKJ-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H37N7O5/c23-12-2-1-5-17(28-19(31)16(24)4-3-13-27-22(25)26)20(32)29-18(21(33)34)11-8-14-6-9-15(30)10-7-14/h6-7,9-10,16-18,30H,1-5,8,11-13,23-24H2,(H,28,31)(H,29,32)(H,33,34)(H4,25,26,27)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid has a molecular weight of 479.58 g/mol, XLogP of -1.11, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 175935756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).