(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride

C40H47ClN10O23Tc — CID 91667764

IUPAC(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride
SMILESO=C([O-])CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)[O-])CC(=O)[O-])Cc1nccn1CC(=O)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].[99Tc+4].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].[H+].[H+].[H+].[H+].[H+]
InChIInChI=1S/C37H50N10O20.3CO.ClH.Tc/c48-26(6-4-22(35(63)64)41-37(67)42-23(36(65)66)5-7-29(51)52)40-21(34(61)62)3-1-2-10-43(13-24-38-8-11-44(24)15-27(49)46(17-30(53)54)18-31(55)56)14-25-39-9-12-45(25)16-28(50)47(19-32(57)58)20-33(59)60;3*1-2;;/h8-9,11-12,21-23H,1-7,10,13-20H2,(H,40,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,41,42,67);;;;1H;/q;;;;;+4/p-4/t21-,22-,23-;;;;;/m0...../s1/i;;;;;1+1
InChIKeyCGNYNFBQXMPHBV-LCERUKBVSA-J
MW1170.22 g/mol
LogP-16.56
Rot. Bonds33

About (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride

(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride (PubChem CID 91667764) has the molecular formula C40H47ClN10O23Tc and a molecular weight of 1170.22 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride.

Molecular Properties

Compound Name(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride
PubChem CID91667764
Molecular FormulaC40H47ClN10O23Tc
Molecular Weight1170.22 g/mol
Exact Mass1169.16
IUPAC Name(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride
SMILESO=C([O-])CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)[O-])CC(=O)[O-])Cc1nccn1CC(=O)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].[99Tc+4].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].[H+].[H+].[H+].[H+].[H+]
InChIInChI=1S/C37H50N10O20.3CO.ClH.Tc/c48-26(6-4-22(35(63)64)41-37(67)42-23(36(65)66)5-7-29(51)52)40-21(34(61)62)3-1-2-10-43(13-24-38-8-11-44(24)15-27(49)46(17-30(53)54)18-31(55)56)14-25-39-9-12-45(25)16-28(50)47(19-32(57)58)20-33(59)60;3*1-2;;/h8-9,11-12,21-23H,1-7,10,13-20H2,(H,40,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,41,42,67);;;;1H;/q;;;;;+4/p-4/t21-,22-,23-;;;;;/m0...../s1/i;;;;;1+1
InChIKeyCGNYNFBQXMPHBV-LCERUKBVSA-J
XLogP-16.56
TPSA530.47 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.22
LogP ≤ 5-16.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

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)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride with MolForge

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Related Compounds

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(2S)-2-[[(1S)-5-[[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-(fluoromethyl)butanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 68171254
(2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 88856887
(2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 88856926
(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;methanone;technetium(4+);chloride
CID 129720711
(3s,3'S,3''S,7s,7'S,7''s)-24,24',24''-(((1,4,7-triazonane-1,4,7-triyl)tris(methylene))tris(1h-imidazole-2,1-diyl))tris(5,13,20-trioxo-4,6,12,19-tetraazatetracosane-1,3,7-tricarboxylic acid)
CID 172432240
Technetium Tc99m trofolastat chloride
CID 71484495
Technetium Tc-99m trofolastat cation
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(OC-6-33)-Tricarbonyl(N2-(((1S)-1,3-dicarboxypropyl)carbamoyl)-L-gamma-glutamyl-N6,N6-bis((1-(2-(bis(carboxymethyl)amino)-2-oxoethyl)-1H-imidazol-2-YL-kappaN3)methyl)-L-lysine-kappaN6)(99mtc)technetium(+)
CID 165411861
(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride?
The IUPAC name of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride (CID 91667764) is (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride.
What is the SMILES notation for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride?
The canonical SMILES for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride is O=C([O-])CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)[O-])CC(=O)[O-])Cc1nccn1CC(=O)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].[99Tc+4].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].[H+].[H+].[H+].[H+].[H+].
What is the InChIKey of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride?
The InChIKey is CGNYNFBQXMPHBV-LCERUKBVSA-J. The full InChI is InChI=1S/C37H50N10O20.3CO.ClH.Tc/c48-26(6-4-22(35(63)64)41-37(67)42-23(36(65)66)5-7-29(51)52)40-21(34(61)62)3-1-2-10-43(13-24-38-8-11-44(24)15-27(49)46(17-30(53)54)18-31(55)56)14-25-39-9-12-45(25)16-28(50)47(19-32(57)58)20-33(59)60;3*1-2;;/h8-9,11-12,21-23H,1-7,10,13-20H2,(H,40,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,41,42,67);;;;1H;/q;;;;;+4/p-4/t21-,22-,23-;;;;;/m0...../s1/i;;;;;1+1.
What are the key properties of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride?
(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride has a molecular weight of 1170.22 g/mol, XLogP of -16.56, 33 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxylatomethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxylatopentyl]amino]-1-carboxylato-4-oxobutyl]carbamoylamino]pentanedioate;carbon monoxide;hydron;technetium-99(4+);chloride is sourced from PubChem (CID 91667764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).