2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid

C17H29N7O5S — CID 18257902

About 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid

2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid (PubChem CID 18257902) has the molecular formula C17H29N7O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid
• PubChem CID: 18257902
• Molecular Formula: C17H29N7O5S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.20
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid
• SMILES: NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CS)C(=O)NCC(=O)O
• InChI: InChI=1S/C17H29N7O5S/c18-4-2-1-3-12(16(28)21-7-14(25)26)23-17(29)13(5-10-6-20-9-22-10)24-15(27)11(19)8-30/h6,9,11-13,30H,1-5,7-8,18-19H2,(H,20,22)(H,21,28)(H,23,29)(H,24,27)(H,25,26)
• InChIKey: YVTQYIOODGBCBY-UHFFFAOYSA-N
• XLogP: -2.49
• TPSA: 205.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid (CID 18257902) is 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid is NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CS)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid?

The InChIKey is YVTQYIOODGBCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O5S/c18-4-2-1-3-12(16(28)21-7-14(25)26)23-17(29)13(5-10-6-20-9-22-10)24-15(27)11(19)8-30/h6,9,11-13,30H,1-5,7-8,18-19H2,(H,20,22)(H,21,28)(H,23,29)(H,24,27)(H,25,26).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid?

2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid has a molecular weight of 443.53 g/mol, XLogP of -2.49, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 18257902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).