(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium

C35H54N8O12Re — CID 59408612

IUPAC(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O.[Re]
InChIInChI=1S/C35H54N8O12.Re/c44-29(38-15-9-8-11-25(33(51)52)39-35(55)40-26(34(53)54)13-14-30(45)46)12-7-5-3-1-2-4-6-10-18-41(21-27-36-16-19-42(27)23-31(47)48)22-28-37-17-20-43(28)24-32(49)50;/h16-17,19-20,25-26H,1-15,18,21-24H2,(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,39,40,55);/t25-,26-;/m0./s1
InChIKeyPCHOMCBFQXUAGR-CCQIZPNASA-N
MW965.07 g/mol
LogP2.12
Rot. Bonds31

About (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium

(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium (PubChem CID 59408612) has the molecular formula C35H54N8O12Re and a molecular weight of 965.07 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium
PubChem CID59408612
Molecular FormulaC35H54N8O12Re
Molecular Weight965.07 g/mol
Exact Mass965.34
IUPAC Name(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O.[Re]
InChIInChI=1S/C35H54N8O12.Re/c44-29(38-15-9-8-11-25(33(51)52)39-35(55)40-26(34(53)54)13-14-30(45)46)12-7-5-3-1-2-4-6-10-18-41(21-27-36-16-19-42(27)23-31(47)48)22-28-37-17-20-43(28)24-32(49)50;/h16-17,19-20,25-26H,1-15,18,21-24H2,(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,39,40,55);/t25-,26-;/m0./s1
InChIKeyPCHOMCBFQXUAGR-CCQIZPNASA-N
XLogP2.12
TPSA295.61 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.07
LogP ≤ 52.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 138740032
(2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid
CID 155279218
6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid
CID 138740124
(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
2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid
CID 175913928
2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 138526727
6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid
CID 77408736
carbon monoxide;(2S)-2-[[1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methyl-4H-imidazol-4-id-2-yl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;rhenium
CID 162293433
(2S)-2-[[(1S)-5-[11-[4-[4-[4-[[1,4-bis(carboxymethyl)-7,10-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 138630903
(2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 161462159

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium?
The IUPAC name of (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium (CID 59408612) is (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium.
What is the SMILES notation for (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium?
The canonical SMILES for (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O.[Re].
What is the InChIKey of (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium?
The InChIKey is PCHOMCBFQXUAGR-CCQIZPNASA-N. The full InChI is InChI=1S/C35H54N8O12.Re/c44-29(38-15-9-8-11-25(33(51)52)39-35(55)40-26(34(53)54)13-14-30(45)46)12-7-5-3-1-2-4-6-10-18-41(21-27-36-16-19-42(27)23-31(47)48)22-28-37-17-20-43(28)24-32(49)50;/h16-17,19-20,25-26H,1-15,18,21-24H2,(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,39,40,55);/t25-,26-;/m0./s1.
What are the key properties of (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium?
(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium has a molecular weight of 965.07 g/mol, XLogP of 2.12, 31 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium is sourced from PubChem (CID 59408612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).