(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

C18H35N5O5 — CID 101204315

About (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 101204315) has the molecular formula C18H35N5O5 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
• PubChem CID: 101204315
• Molecular Formula: C18H35N5O5
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.26
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C18H35N5O5/c1-10(2)9-14(17(26)21-12(4)18(27)28)23-16(25)13(7-5-6-8-19)22-15(24)11(3)20/h10-14H,5-9,19-20H2,1-4H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)/t11-,12-,13-,14-/m0/s1
• InChIKey: ZJOCEWLOGFTCQS-XUXIUFHCSA-N
• XLogP: -0.93
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	-0.93
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)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 101204315) is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?

The InChIKey is ZJOCEWLOGFTCQS-XUXIUFHCSA-N. The full InChI is InChI=1S/C18H35N5O5/c1-10(2)9-14(17(26)21-12(4)18(27)28)23-16(25)13(7-5-6-8-19)22-15(24)11(3)20/h10-14H,5-9,19-20H2,1-4H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)/t11-,12-,13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 401.51 g/mol, XLogP of -0.93, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 101204315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).