(2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate

C20H31N4O5+ — CID 11937737

About (2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate

(2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate (PubChem CID 11937737) has the molecular formula C20H31N4O5+ and a molecular weight of 407.49 g/mol. Its IUPAC name is (2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate.

Molecular Properties

• Compound Name: (2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate
• PubChem CID: 11937737
• Molecular Formula: C20H31N4O5+
• Molecular Weight: 407.49 g/mol
• Exact Mass: 407.23
• IUPAC Name: (2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate
• SMILES: [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]
• InChI: InChI=1S/C20H30N4O5/c21-10-2-1-4-16(20(28)29)23-18(26)17-5-3-11-24(17)19(27)15(22)12-13-6-8-14(25)9-7-13/h6-9,15-17,25H,1-5,10-12,21-22H2,(H,23,26)(H,28,29)/p+1/t15-,16-,17-/m0/s1
• InChIKey: MNWINJDPGBNOED-ULQDDVLXSA-O
• XLogP: -2.82
• TPSA: 165.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.49
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate?

The IUPAC name of (2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate (CID 11937737) is (2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate.

What is the SMILES notation for (2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate?

The canonical SMILES for (2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate is [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-].

What is the InChIKey of (2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate?

The InChIKey is MNWINJDPGBNOED-ULQDDVLXSA-O. The full InChI is InChI=1S/C20H30N4O5/c21-10-2-1-4-16(20(28)29)23-18(26)17-5-3-11-24(17)19(27)15(22)12-13-6-8-14(25)9-7-13/h6-9,15-17,25H,1-5,10-12,21-22H2,(H,23,26)(H,28,29)/p+1/t15-,16-,17-/m0/s1.

What are the key properties of (2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate?

(2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate has a molecular weight of 407.49 g/mol, XLogP of -2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate is sourced from PubChem (CID 11937737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).