(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99

C33H45N9O15Tc — CID 72710779

IUPAC(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99
SMILESN[C@@H](CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.[99Tc].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C30H45N9O12.3CO.Tc/c31-19(27(46)34-9-3-1-6-20(28(47)48)35-30(51)36-21(29(49)50)7-8-24(40)41)5-2-4-12-37(15-22-32-10-13-38(22)17-25(42)43)16-23-33-11-14-39(23)18-26(44)45;3*1-2;/h10-11,13-14,19-21H,1-9,12,15-18,31H2,(H,34,46)(H,40,41)(H,42,43)(H,44,45)(H,47,48)(H,49,50)(H2,35,36,51);;;;/t19-,20-,21-;;;;/m0..../s1/i;;;;1+1
InChIKeySYOIFSHTEYNMEX-ACJQYMCTSA-N
MW906.68 g/mol
LogP-1.01
Rot. Bonds26

About (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99

(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99 (PubChem CID 72710779) has the molecular formula C33H45N9O15Tc and a molecular weight of 906.68 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99
PubChem CID72710779
Molecular FormulaC33H45N9O15Tc
Molecular Weight906.68 g/mol
Exact Mass906.21
IUPAC Name(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99
SMILESN[C@@H](CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.[99Tc].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C30H45N9O12.3CO.Tc/c31-19(27(46)34-9-3-1-6-20(28(47)48)35-30(51)36-21(29(49)50)7-8-24(40)41)5-2-4-12-37(15-22-32-10-13-38(22)17-25(42)43)16-23-33-11-14-39(23)18-26(44)45;3*1-2;/h10-11,13-14,19-21H,1-9,12,15-18,31H2,(H,34,46)(H,40,41)(H,42,43)(H,44,45)(H,47,48)(H,49,50)(H2,35,36,51);;;;/t19-,20-,21-;;;;/m0..../s1/i;;;;1+1
InChIKeySYOIFSHTEYNMEX-ACJQYMCTSA-N
XLogP-1.01
TPSA381.33 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.68
LogP ≤ 5-1.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99?
The IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99 (CID 72710779) is (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99?
The canonical SMILES for (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99 is N[C@@H](CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.[99Tc].[C-]#[O+].[C-]#[O+].[C-]#[O+].
What is the InChIKey of (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99?
The InChIKey is SYOIFSHTEYNMEX-ACJQYMCTSA-N. The full InChI is InChI=1S/C30H45N9O12.3CO.Tc/c31-19(27(46)34-9-3-1-6-20(28(47)48)35-30(51)36-21(29(49)50)7-8-24(40)41)5-2-4-12-37(15-22-32-10-13-38(22)17-25(42)43)16-23-33-11-14-39(23)18-26(44)45;3*1-2;/h10-11,13-14,19-21H,1-9,12,15-18,31H2,(H,34,46)(H,40,41)(H,42,43)(H,44,45)(H,47,48)(H,49,50)(H2,35,36,51);;;;/t19-,20-,21-;;;;/m0..../s1/i;;;;1+1.
What are the key properties of (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99?
(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99 has a molecular weight of 906.68 g/mol, XLogP of -1.01, 26 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;technetium-99 is sourced from PubChem (CID 72710779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).