(2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium

C39H57N9O14Re — CID 46241487

IUPAC(2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium
SMILESCn1ccnc1CN(CCCC[C@H](NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)Cc1nccn1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C36H57N9O11.3CO.Re/c1-43-21-18-37-28(43)23-45(24-29-38-19-22-44(29)2)20-10-8-12-25(33(50)51)40-31(47)14-6-4-3-5-13-30(46)39-17-9-7-11-26(34(52)53)41-36(56)42-27(35(54)55)15-16-32(48)49;3*1-2;/h18-19,21-22,25-27H,3-17,20,23-24H2,1-2H3,(H,39,46)(H,40,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,41,42,56);;;;/t25-,26-,27-;;;;/m0..../s1
InChIKeyDHZROXGIDNXJIL-GNTGDABGSA-N
MW1062.14 g/mol
LogP1.48
Rot. Bonds30

About (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium

(2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium (PubChem CID 46241487) has the molecular formula C39H57N9O14Re and a molecular weight of 1062.14 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium
PubChem CID46241487
Molecular FormulaC39H57N9O14Re
Molecular Weight1062.14 g/mol
Exact Mass1062.36
IUPAC Name(2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium
SMILESCn1ccnc1CN(CCCC[C@H](NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)Cc1nccn1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C36H57N9O11.3CO.Re/c1-43-21-18-37-28(43)23-45(24-29-38-19-22-44(29)2)20-10-8-12-25(33(50)51)40-31(47)14-6-4-3-5-13-30(46)39-17-9-7-11-26(34(52)53)41-36(56)42-27(35(54)55)15-16-32(48)49;3*1-2;/h18-19,21-22,25-27H,3-17,20,23-24H2,1-2H3,(H,39,46)(H,40,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,41,42,56);;;;/t25-,26-,27-;;;;/m0..../s1
InChIKeyDHZROXGIDNXJIL-GNTGDABGSA-N
XLogP1.48
TPSA347.11 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.14
LogP ≤ 51.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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'}

Analyze (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium?
The IUPAC name of (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium (CID 46241487) is (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium?
The canonical SMILES for (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium is Cn1ccnc1CN(CCCC[C@H](NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)Cc1nccn1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].
What is the InChIKey of (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium?
The InChIKey is DHZROXGIDNXJIL-GNTGDABGSA-N. The full InChI is InChI=1S/C36H57N9O11.3CO.Re/c1-43-21-18-37-28(43)23-45(24-29-38-19-22-44(29)2)20-10-8-12-25(33(50)51)40-31(47)14-6-4-3-5-13-30(46)39-17-9-7-11-26(34(52)53)41-36(56)42-27(35(54)55)15-16-32(48)49;3*1-2;/h18-19,21-22,25-27H,3-17,20,23-24H2,1-2H3,(H,39,46)(H,40,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,41,42,56);;;;/t25-,26-,27-;;;;/m0..../s1.
What are the key properties of (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium?
(2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium has a molecular weight of 1062.14 g/mol, XLogP of 1.48, 30 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium is sourced from PubChem (CID 46241487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).