2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium

C38H48N7O8PTc — CID 59642090

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium
SMILESCNC(=O)C(CCCCNC(=O)c1ccc([PH+](c2ccccc2)c2ccccc2)cc1)NC(=O)c1ccc(N[NH-])nc1.O=C(O)CNC(CO)(CO)CO.[Tc]
InChIInChI=1S/C32H34N6O3P.C6H13NO5.Tc/c1-34-32(41)28(37-31(40)24-17-20-29(38-33)36-22-24)14-8-9-21-35-30(39)23-15-18-27(19-16-23)42(25-10-4-2-5-11-25)26-12-6-3-7-13-26;8-2-6(3-9,4-10)7-1-5(11)12;/h2-7,10-13,15-20,22,28,33H,8-9,14,21H2,1H3,(H,34,41)(H,35,39)(H2,36,37,38,40);7-10H,1-4H2,(H,11,12);/q-1;;/p+1
InChIKeyXJQYWZDXNRDJRJ-UHFFFAOYSA-O
MW859.82 g/mol
LogP0.77
Rot. Bonds19

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium (PubChem CID 59642090) has the molecular formula C38H48N7O8PTc and a molecular weight of 859.82 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium
PubChem CID59642090
Molecular FormulaC38H48N7O8PTc
Molecular Weight859.82 g/mol
Exact Mass858.24
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium
SMILESCNC(=O)C(CCCCNC(=O)c1ccc([PH+](c2ccccc2)c2ccccc2)cc1)NC(=O)c1ccc(N[NH-])nc1.O=C(O)CNC(CO)(CO)CO.[Tc]
InChIInChI=1S/C32H34N6O3P.C6H13NO5.Tc/c1-34-32(41)28(37-31(40)24-17-20-29(38-33)36-22-24)14-8-9-21-35-30(39)23-15-18-27(19-16-23)42(25-10-4-2-5-11-25)26-12-6-3-7-13-26;8-2-6(3-9,4-10)7-1-5(11)12;/h2-7,10-13,15-20,22,28,33H,8-9,14,21H2,1H3,(H,34,41)(H,35,39)(H2,36,37,38,40);7-10H,1-4H2,(H,11,12);/q-1;;/p+1
InChIKeyXJQYWZDXNRDJRJ-UHFFFAOYSA-O
XLogP0.77
TPSA246.04 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.82
LogP ≤ 50.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium
CID 59895604
2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59642072
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium
CID 159539316
N-(3-phenylpropyl)-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 44764093
2-[carboxymethyl-[2-[[(2S)-6-[(6-fluorosulfanylpyridine-3-carbonyl)amino]-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 170732903
(2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
CID 59103546
(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
CID 14503337
(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67334230
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
CID 90695532
CID 90695532
6-(methylamino)-N-(5,5,5-trifluoropentyl)pyridine-3-carboxamide
CID 115522150

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium (CID 59642090) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium is CNC(=O)C(CCCCNC(=O)c1ccc([PH+](c2ccccc2)c2ccccc2)cc1)NC(=O)c1ccc(N[NH-])nc1.O=C(O)CNC(CO)(CO)CO.[Tc].
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium?
The InChIKey is XJQYWZDXNRDJRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H34N6O3P.C6H13NO5.Tc/c1-34-32(41)28(37-31(40)24-17-20-29(38-33)36-22-24)14-8-9-21-35-30(39)23-15-18-27(19-16-23)42(25-10-4-2-5-11-25)26-12-6-3-7-13-26;8-2-6(3-9,4-10)7-1-5(11)12;/h2-7,10-13,15-20,22,28,33H,8-9,14,21H2,1H3,(H,34,41)(H,35,39)(H2,36,37,38,40);7-10H,1-4H2,(H,11,12);/q-1;;/p+1.
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium has a molecular weight of 859.82 g/mol, XLogP of 0.77, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[[5-[[6-[(4-diphenylphosphaniumylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]amino]azanide;technetium is sourced from PubChem (CID 59642090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).