(2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186

C38H47N6O9Re-3 — CID 25069200

About (2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186

(2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186 (PubChem CID 25069200) has the molecular formula C38H47N6O9Re-3 and a molecular weight of 917.78 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186
• PubChem CID: 25069200
• Molecular Formula: C38H47N6O9Re-3
• Molecular Weight: 917.78 g/mol
• Exact Mass: 917.30
• IUPAC Name: (2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186
• SMILES: O=C(CCCN(Cc1ccccn1)Cc1ccccn1)NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-].O=C([O-])O.[186Re]
• InChI: InChI=1S/C37H48N6O6.CH2O3.Re/c44-34(18-11-24-42(26-29-14-4-7-21-38-29)27-30-15-5-8-22-39-30)40-23-9-6-16-31(35(45)43-25-10-17-33(43)37(48)49)41-32(36(46)47)20-19-28-12-2-1-3-13-28;2-1(3)4;/h1-5,7-8,12-15,21-22,31-33,41H,6,9-11,16-20,23-27H2,(H,40,44)(H,46,47)(H,48,49);(H2,2,3,4);/p-3/t31-,32-,33-;;/m0../s1/i;;1+0
• InChIKey: VJAIVHIPIACWQR-JDBMIUHISA-K
• XLogP: -0.12
• TPSA: 231.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.78
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186?

The IUPAC name of (2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186 (CID 25069200) is (2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186.

What is the SMILES notation for (2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186?

The canonical SMILES for (2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186 is O=C(CCCN(Cc1ccccn1)Cc1ccccn1)NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-].O=C([O-])O.[186Re].

What is the InChIKey of (2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186?

The InChIKey is VJAIVHIPIACWQR-JDBMIUHISA-K. The full InChI is InChI=1S/C37H48N6O6.CH2O3.Re/c44-34(18-11-24-42(26-29-14-4-7-21-38-29)27-30-15-5-8-22-39-30)40-23-9-6-16-31(35(45)43-25-10-17-33(43)37(48)49)41-32(36(46)47)20-19-28-12-2-1-3-13-28;2-1(3)4;/h1-5,7-8,12-15,21-22,31-33,41H,6,9-11,16-20,23-27H2,(H,40,44)(H,46,47)(H,48,49);(H2,2,3,4);/p-3/t31-,32-,33-;;/m0../s1/i;;1+0.

What are the key properties of (2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186?

(2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186 has a molecular weight of 917.78 g/mol, XLogP of -0.12, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186 is sourced from PubChem (CID 25069200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).