(2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium

C33H41N7O17Re — CID 162301112

About (2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium

(2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium (PubChem CID 162301112) has the molecular formula C33H41N7O17Re and a molecular weight of 993.93 g/mol. Its IUPAC name is (2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium.

Molecular Properties

• Compound Name: (2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium
• PubChem CID: 162301112
• Molecular Formula: C33H41N7O17Re
• Molecular Weight: 993.93 g/mol
• Exact Mass: 994.21
• IUPAC Name: (2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)C[C@@H](CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O)C(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
• InChI: InChI=1S/C30H41N7O14.3CO.Re/c38-19(4-5-20(28(47)48)33-30(51)34-21(29(49)50)6-7-24(39)40)13-18(27(45)46)3-1-2-10-35(14-22-31-8-11-36(22)16-25(41)42)15-23-32-9-12-37(23)17-26(43)44;3*1-2;/h8-9,11-12,18,20-21H,1-7,10,13-17H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,33,34,51);;;;/t18-,20+,21+;;;;/m1..../s1
• InChIKey: XQTDJXOWZBDTQA-KPMRFNRUSA-N
• XLogP: -0.18
• TPSA: 380.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.93
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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 (2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium?

The IUPAC name of (2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium (CID 162301112) is (2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium.

What is the SMILES notation for (2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium?

The canonical SMILES for (2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium is O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)C[C@@H](CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O)C(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].

What is the InChIKey of (2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium?

The InChIKey is XQTDJXOWZBDTQA-KPMRFNRUSA-N. The full InChI is InChI=1S/C30H41N7O14.3CO.Re/c38-19(4-5-20(28(47)48)33-30(51)34-21(29(49)50)6-7-24(39)40)13-18(27(45)46)3-1-2-10-35(14-22-31-8-11-36(22)16-25(41)42)15-23-32-9-12-37(23)17-26(43)44;3*1-2;/h8-9,11-12,18,20-21H,1-7,10,13-17H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,33,34,51);;;;/t18-,20+,21+;;;;/m1..../s1.

What are the key properties of (2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium?

(2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium has a molecular weight of 993.93 g/mol, XLogP of -0.18, 26 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-2-[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]butyl]-7-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-4-oxooctanedioic acid;carbon monoxide;rhenium is sourced from PubChem (CID 162301112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).