(2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium

C34H49N8O17Re-3 — CID 140645277

IUPAC(2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O.[CH-]=O.[CH-]=O.[CH-]=O.[Re]
InChIInChI=1S/C31H46N8O14.3CHO.Re/c40-25(34-7-2-1-3-21(29(47)48)35-31(51)36-22(30(49)50)4-5-26(41)42)6-13-52-15-16-53-14-12-37(17-23-32-8-10-38(23)19-27(43)44)18-24-33-9-11-39(24)20-28(45)46;3*1-2;/h8-11,21-22H,1-7,12-20H2,(H,34,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,35,36,51);3*1H;/q;3*-1;/t21-,22-;;;;/m0..../s1
InChIKeyDIXQHCQLLUPHIP-VDUNKYASSA-N
MW1028.01 g/mol
LogP-1.79
Rot. Bonds29

About (2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium

(2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium (PubChem CID 140645277) has the molecular formula C34H49N8O17Re-3 and a molecular weight of 1028.01 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium
PubChem CID140645277
Molecular FormulaC34H49N8O17Re-3
Molecular Weight1028.01 g/mol
Exact Mass1028.28
IUPAC Name(2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O.[CH-]=O.[CH-]=O.[CH-]=O.[Re]
InChIInChI=1S/C31H46N8O14.3CHO.Re/c40-25(34-7-2-1-3-21(29(47)48)35-31(51)36-22(30(49)50)4-5-26(41)42)6-13-52-15-16-53-14-12-37(17-23-32-8-10-38(23)19-27(43)44)18-24-33-9-11-39(24)20-28(45)46;3*1-2;/h8-11,21-22H,1-7,12-20H2,(H,34,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,35,36,51);3*1H;/q;3*-1;/t21-,22-;;;;/m0..../s1
InChIKeyDIXQHCQLLUPHIP-VDUNKYASSA-N
XLogP-1.79
TPSA365.28 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.01
LogP ≤ 5-1.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium?
The IUPAC name of (2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium (CID 140645277) is (2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium.
What is the SMILES notation for (2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium?
The canonical SMILES for (2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O.[CH-]=O.[CH-]=O.[CH-]=O.[Re].
What is the InChIKey of (2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium?
The InChIKey is DIXQHCQLLUPHIP-VDUNKYASSA-N. The full InChI is InChI=1S/C31H46N8O14.3CHO.Re/c40-25(34-7-2-1-3-21(29(47)48)35-31(51)36-22(30(49)50)4-5-26(41)42)6-13-52-15-16-53-14-12-37(17-23-32-8-10-38(23)19-27(43)44)18-24-33-9-11-39(24)20-28(45)46;3*1-2;/h8-11,21-22H,1-7,12-20H2,(H,34,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,35,36,51);3*1H;/q;3*-1;/t21-,22-;;;;/m0..../s1.
What are the key properties of (2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium?
(2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium has a molecular weight of 1028.01 g/mol, XLogP of -1.79, 29 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium is sourced from PubChem (CID 140645277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).