2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C23H35N5O5S — CID 18260304

About 2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18260304) has the molecular formula C23H35N5O5S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18260304
• Molecular Formula: C23H35N5O5S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.24
• IUPAC Name: 2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H35N5O5S/c24-11-5-4-9-17(20(29)27-18(23(32)33)13-15-7-2-1-3-8-15)26-21(30)19-10-6-12-28(19)22(31)16(25)14-34/h1-3,7-8,16-19,34H,4-6,9-14,24-25H2,(H,26,30)(H,27,29)(H,32,33)
• InChIKey: DWZKYSOZDQDKGW-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 167.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	-0.34
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 2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 18260304) is 2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is DWZKYSOZDQDKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O5S/c24-11-5-4-9-17(20(29)27-18(23(32)33)13-15-7-2-1-3-8-15)26-21(30)19-10-6-12-28(19)22(31)16(25)14-34/h1-3,7-8,16-19,34H,4-6,9-14,24-25H2,(H,26,30)(H,27,29)(H,32,33).

What are the key properties of 2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 493.63 g/mol, XLogP of -0.34, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18260304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).