4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride

C30H54Cl2N6O5 — CID 70522790

About 4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride

4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride (PubChem CID 70522790) has the molecular formula C30H54Cl2N6O5 and a molecular weight of 649.71 g/mol. Its IUPAC name is 4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride
• PubChem CID: 70522790
• Molecular Formula: C30H54Cl2N6O5
• Molecular Weight: 649.71 g/mol
• Exact Mass: 648.35
• IUPAC Name: 4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride
• SMILES: CCCN(CCCC(=O)O)c1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)C(C)C)cc1.Cl.Cl
• InChI: InChI=1S/C30H52N6O5.2ClH/c1-6-17-36(18-9-11-26(37)38)23-14-12-22(13-15-23)33-28(39)24(10-7-8-16-31)34-29(40)25(19-20(2)3)35-30(41)27(32)21(4)5;;/h12-15,20-21,24-25,27H,6-11,16-19,31-32H2,1-5H3,(H,33,39)(H,34,40)(H,35,41)(H,37,38);2*1H/t24-,25-,27+;;/m0../s1
• InChIKey: YPFGPVQWHKHOEV-JRRIUJKTSA-N
• XLogP: 3.68
• TPSA: 179.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.71
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride?

The IUPAC name of 4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride (CID 70522790) is 4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride.

What is the SMILES notation for 4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride?

The canonical SMILES for 4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride is CCCN(CCCC(=O)O)c1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)C(C)C)cc1.Cl.Cl.

What is the InChIKey of 4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride?

The InChIKey is YPFGPVQWHKHOEV-JRRIUJKTSA-N. The full InChI is InChI=1S/C30H52N6O5.2ClH/c1-6-17-36(18-9-11-26(37)38)23-14-12-22(13-15-23)33-28(39)24(10-7-8-16-31)34-29(40)25(19-20(2)3)35-30(41)27(32)21(4)5;;/h12-15,20-21,24-25,27H,6-11,16-19,31-32H2,1-5H3,(H,33,39)(H,34,40)(H,35,41)(H,37,38);2*1H/t24-,25-,27+;;/m0../s1.

What are the key properties of 4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride?

4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride has a molecular weight of 649.71 g/mol, XLogP of 3.68, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-propylanilino]butanoic acid;dihydrochloride is sourced from PubChem (CID 70522790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).