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

C21H30N6O5 — CID 18489406

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

2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (PubChem CID 18489406) has the molecular formula C21H30N6O5 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
• PubChem CID: 18489406
• Molecular Formula: C21H30N6O5
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.23
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
• SMILES: NCCCCC(NC(=O)CN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
• InChI: InChI=1S/C21H30N6O5/c22-8-4-3-7-16(26-18(28)10-23)21(32)27-17(20(31)25-12-19(29)30)9-13-11-24-15-6-2-1-5-14(13)15/h1-2,5-6,11,16-17,24H,3-4,7-10,12,22-23H2,(H,25,31)(H,26,28)(H,27,32)(H,29,30)
• InChIKey: CMYBHDVEJLZMNN-UHFFFAOYSA-N
• XLogP: -1.03
• TPSA: 192.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	7
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 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (CID 18489406) is 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is NCCCCC(NC(=O)CN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.

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

The InChIKey is CMYBHDVEJLZMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O5/c22-8-4-3-7-16(26-18(28)10-23)21(32)27-17(20(31)25-12-19(29)30)9-13-11-24-15-6-2-1-5-14(13)15/h1-2,5-6,11,16-17,24H,3-4,7-10,12,22-23H2,(H,25,31)(H,26,28)(H,27,32)(H,29,30).

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

2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid has a molecular weight of 446.51 g/mol, XLogP of -1.03, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 18489406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).