6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

C29H35N5O5S — CID 167151332

About 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (PubChem CID 167151332) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• PubChem CID: 167151332
• Molecular Formula: C29H35N5O5S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.24
• IUPAC Name: 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)[C@H](CS)NC(=O)C(Cc1ccccn1)NC(=O)Cc1ccc2ccccc2c1)C(=O)O
• InChI: InChI=1S/C29H35N5O5S/c30-13-5-3-10-23(29(38)39)33-28(37)25(18-40)34-27(36)24(17-22-9-4-6-14-31-22)32-26(35)16-19-11-12-20-7-1-2-8-21(20)15-19/h1-2,4,6-9,11-12,14-15,23-25,40H,3,5,10,13,16-18,30H2,(H,32,35)(H,33,37)(H,34,36)(H,38,39)/t23?,24?,25-/m0/s1
• InChIKey: FTOOKXGBDBBPOS-STEQJIOHSA-N
• XLogP: 1.62
• TPSA: 163.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (CID 167151332) is 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)[C@H](CS)NC(=O)C(Cc1ccccn1)NC(=O)Cc1ccc2ccccc2c1)C(=O)O.

What is the InChIKey of 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The InChIKey is FTOOKXGBDBBPOS-STEQJIOHSA-N. The full InChI is InChI=1S/C29H35N5O5S/c30-13-5-3-10-23(29(38)39)33-28(37)25(18-40)34-27(36)24(17-22-9-4-6-14-31-22)32-26(35)16-19-11-12-20-7-1-2-8-21(20)15-19/h1-2,4,6-9,11-12,14-15,23-25,40H,3,5,10,13,16-18,30H2,(H,32,35)(H,33,37)(H,34,36)(H,38,39)/t23?,24?,25-/m0/s1.

What are the key properties of 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid has a molecular weight of 565.70 g/mol, XLogP of 1.62, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 167151332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).