(2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186

C39H49N6O9Re-3 — CID 25069198

IUPAC(2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186
SMILESO=C(CCCCN(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]
InChIInChI=1S/C38H50N6O6.CH2O3.Re/c45-35(19-7-11-25-43(27-30-15-4-8-22-39-30)28-31-16-5-9-23-40-31)41-24-10-6-17-32(36(46)44-26-12-18-34(44)38(49)50)42-33(37(47)48)21-20-29-13-2-1-3-14-29;2-1(3)4;/h1-5,8-9,13-16,22-23,32-34,42H,6-7,10-12,17-21,24-28H2,(H,41,45)(H,47,48)(H,49,50);(H2,2,3,4);/p-3/t32-,33-,34-;;/m0../s1/i;;1+0
InChIKeyFXWWZBFSAFURLS-WZCFCALDSA-K
MW931.81 g/mol
LogP0.27
Rot. Bonds22

About (2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186

(2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186 (PubChem CID 25069198) has the molecular formula C39H49N6O9Re-3 and a molecular weight of 931.81 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186
PubChem CID25069198
Molecular FormulaC39H49N6O9Re-3
Molecular Weight931.81 g/mol
Exact Mass931.31
IUPAC Name(2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186
SMILESO=C(CCCCN(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]
InChIInChI=1S/C38H50N6O6.CH2O3.Re/c45-35(19-7-11-25-43(27-30-15-4-8-22-39-30)28-31-16-5-9-23-40-31)41-24-10-6-17-32(36(46)44-26-12-18-34(44)38(49)50)42-33(37(47)48)21-20-29-13-2-1-3-14-29;2-1(3)4;/h1-5,8-9,13-16,22-23,32-34,42H,6-7,10-12,17-21,24-28H2,(H,41,45)(H,47,48)(H,49,50);(H2,2,3,4);/p-3/t32-,33-,34-;;/m0../s1/i;;1+0
InChIKeyFXWWZBFSAFURLS-WZCFCALDSA-K
XLogP0.27
TPSA231.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.81
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186 with MolForge

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Related Compounds

(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
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid;molecular nitrogen
CID 131721991
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2S)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 131667858
6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 151908690
N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-N'-[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-oxohexyl]butanediamide
CID 89166412
(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
CID 91986718
CID 91986718
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 14309035
5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate
CID 160796568
benzyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate;(Z)-but-2-enedioic acid
CID 160974779
1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 58862195

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186?
The IUPAC name of (2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186 (CID 25069198) is (2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-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-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186?
The canonical SMILES for (2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186 is O=C(CCCCN(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-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186?
The InChIKey is FXWWZBFSAFURLS-WZCFCALDSA-K. The full InChI is InChI=1S/C38H50N6O6.CH2O3.Re/c45-35(19-7-11-25-43(27-30-15-4-8-22-39-30)28-31-16-5-9-23-40-31)41-24-10-6-17-32(36(46)44-26-12-18-34(44)38(49)50)42-33(37(47)48)21-20-29-13-2-1-3-14-29;2-1(3)4;/h1-5,8-9,13-16,22-23,32-34,42H,6-7,10-12,17-21,24-28H2,(H,41,45)(H,47,48)(H,49,50);(H2,2,3,4);/p-3/t32-,33-,34-;;/m0../s1/i;;1+0.
What are the key properties of (2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186?
(2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186 has a molecular weight of 931.81 g/mol, XLogP of 0.27, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186 is sourced from PubChem (CID 25069198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).