2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid

C21H30N6O6 — CID 102587720

About 2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid

2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid (PubChem CID 102587720) has the molecular formula C21H30N6O6 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid
• PubChem CID: 102587720
• Molecular Formula: C21H30N6O6
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.22
• IUPAC Name: 2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CON)C(=O)NCC(=O)O
• InChI: InChI=1S/C21H30N6O6/c22-8-4-3-7-16(20(31)25-11-19(29)30)27-21(32)17(26-18(28)12-33-23)9-13-10-24-15-6-2-1-5-14(13)15/h1-2,5-6,10,16-17,24H,3-4,7-9,11-12,22-23H2,(H,25,31)(H,26,28)(H,27,32)(H,29,30)/t16-,17-/m0/s1
• InChIKey: SZDYZUGHNDWGLD-IRXDYDNUSA-N
• XLogP: -1.10
• TPSA: 201.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid (CID 102587720) is 2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid is NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CON)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid?

The InChIKey is SZDYZUGHNDWGLD-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H30N6O6/c22-8-4-3-7-16(20(31)25-11-19(29)30)27-21(32)17(26-18(28)12-33-23)9-13-10-24-15-6-2-1-5-14(13)15/h1-2,5-6,10,16-17,24H,3-4,7-9,11-12,22-23H2,(H,25,31)(H,26,28)(H,27,32)(H,29,30)/t16-,17-/m0/s1.

What are the key properties of 2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid?

2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid has a molecular weight of 462.51 g/mol, XLogP of -1.10, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 102587720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).