(2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+)

C29H42N7O10Tc+ — CID 177124264

IUPAC(2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+)
SMILESCCCNC(=O)Cn1ccnc1CN(CC(=O)C(C)(C)C)Cc1nccn1CC(=O)N[C@@H](CCC(=O)O)C(=O)O.[CH-]=O.[CH-]=O.[CH-]=O.[Tc+4]
InChIInChI=1S/C26H39N7O7.3CHO.Tc/c1-5-8-29-22(35)16-32-11-9-27-20(32)14-31(13-19(34)26(2,3)4)15-21-28-10-12-33(21)17-23(36)30-18(25(39)40)6-7-24(37)38;3*1-2;/h9-12,18H,5-8,13-17H2,1-4H3,(H,29,35)(H,30,36)(H,37,38)(H,39,40);3*1H;/q;3*-1;+4/t18-;;;;/m0..../s1
InChIKeyURRGSBXWOUUOIK-DEXDRMDJSA-N
MW746.69 g/mol
LogP-0.17
Rot. Bonds17

About (2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+)

(2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+) (PubChem CID 177124264) has the molecular formula C29H42N7O10Tc+ and a molecular weight of 746.69 g/mol. Its IUPAC name is (2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+).

Molecular Properties

Compound Name(2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+)
PubChem CID177124264
Molecular FormulaC29H42N7O10Tc+
Molecular Weight746.69 g/mol
Exact Mass745.21
IUPAC Name(2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+)
SMILESCCCNC(=O)Cn1ccnc1CN(CC(=O)C(C)(C)C)Cc1nccn1CC(=O)N[C@@H](CCC(=O)O)C(=O)O.[CH-]=O.[CH-]=O.[CH-]=O.[Tc+4]
InChIInChI=1S/C26H39N7O7.3CHO.Tc/c1-5-8-29-22(35)16-32-11-9-27-20(32)14-31(13-19(34)26(2,3)4)15-21-28-10-12-33(21)17-23(36)30-18(25(39)40)6-7-24(37)38;3*1-2;/h9-12,18H,5-8,13-17H2,1-4H3,(H,29,35)(H,30,36)(H,37,38)(H,39,40);3*1H;/q;3*-1;+4/t18-;;;;/m0..../s1
InChIKeyURRGSBXWOUUOIK-DEXDRMDJSA-N
XLogP-0.17
TPSA239.96 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.69
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+)?
The IUPAC name of (2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+) (CID 177124264) is (2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+).
What is the SMILES notation for (2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+)?
The canonical SMILES for (2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+) is CCCNC(=O)Cn1ccnc1CN(CC(=O)C(C)(C)C)Cc1nccn1CC(=O)N[C@@H](CCC(=O)O)C(=O)O.[CH-]=O.[CH-]=O.[CH-]=O.[Tc+4].
What is the InChIKey of (2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+)?
The InChIKey is URRGSBXWOUUOIK-DEXDRMDJSA-N. The full InChI is InChI=1S/C26H39N7O7.3CHO.Tc/c1-5-8-29-22(35)16-32-11-9-27-20(32)14-31(13-19(34)26(2,3)4)15-21-28-10-12-33(21)17-23(36)30-18(25(39)40)6-7-24(37)38;3*1-2;/h9-12,18H,5-8,13-17H2,1-4H3,(H,29,35)(H,30,36)(H,37,38)(H,39,40);3*1H;/q;3*-1;+4/t18-;;;;/m0..../s1.
What are the key properties of (2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+)?
(2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+) has a molecular weight of 746.69 g/mol, XLogP of -0.17, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-[[(3,3-dimethyl-2-oxobutyl)-[[1-[2-oxo-2-(propylamino)ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]pentanedioic acid;methanone;technetium(4+) is sourced from PubChem (CID 177124264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).