(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C21H35N5O4 — CID 145456719

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 145456719) has the molecular formula C21H35N5O4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 145456719
• Molecular Formula: C21H35N5O4
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.27
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H35N5O4/c22-12-6-4-10-16(24)19(27)25-17(11-5-7-13-23)20(28)26-18(21(29)30)14-15-8-2-1-3-9-15/h1-3,8-9,16-18H,4-7,10-14,22-24H2,(H,25,27)(H,26,28)(H,29,30)/t16-,17-,18-/m0/s1
• InChIKey: ATNKHRAIZCMCCN-BZSNNMDCSA-N
• XLogP: -0.13
• TPSA: 173.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 145456719) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is ATNKHRAIZCMCCN-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H35N5O4/c22-12-6-4-10-16(24)19(27)25-17(11-5-7-13-23)20(28)26-18(21(29)30)14-15-8-2-1-3-9-15/h1-3,8-9,16-18H,4-7,10-14,22-24H2,(H,25,27)(H,26,28)(H,29,30)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 421.54 g/mol, XLogP of -0.13, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 145456719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).