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

C37H52N8O17Re — CID 162301141

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

(2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium (PubChem CID 162301141) has the molecular formula C37H52N8O17Re and a molecular weight of 1067.07 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium
• PubChem CID: 162301141
• Molecular Formula: C37H52N8O17Re
• Molecular Weight: 1067.07 g/mol
• Exact Mass: 1067.30
• IUPAC Name: (2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
• InChI: InChI=1S/C34H52N8O14.3CO.Re/c43-28(37-10-3-2-6-24(32(50)51)38-34(54)39-25(33(52)53)7-8-29(44)45)9-17-56-19-18-55-16-5-1-4-13-40(20-26-35-11-14-41(26)22-30(46)47)21-27-36-12-15-42(27)23-31(48)49;3*1-2;/h11-12,14-15,24-25H,1-10,13,16-23H2,(H,37,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H2,38,39,54);;;;/t24-,25-;;;;/m0..../s1
• InChIKey: OESKDLMFQQJNPF-GDMSDNAHSA-N
• XLogP: 0.09
• TPSA: 373.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.07
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium?

The IUPAC name of (2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium (CID 162301141) is (2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium.

What is the SMILES notation for (2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium?

The canonical SMILES for (2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].

What is the InChIKey of (2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium?

The InChIKey is OESKDLMFQQJNPF-GDMSDNAHSA-N. The full InChI is InChI=1S/C34H52N8O14.3CO.Re/c43-28(37-10-3-2-6-24(32(50)51)38-34(54)39-25(33(52)53)7-8-29(44)45)9-17-56-19-18-55-16-5-1-4-13-40(20-26-35-11-14-41(26)22-30(46)47)21-27-36-12-15-42(27)23-31(48)49;3*1-2;/h11-12,14-15,24-25H,1-10,13,16-23H2,(H,37,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H2,38,39,54);;;;/t24-,25-;;;;/m0..../s1.

What are the key properties of (2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium?

(2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium has a molecular weight of 1067.07 g/mol, XLogP of 0.09, 32 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium is sourced from PubChem (CID 162301141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).