CID 158170006

C20H34N6O12S2Se — CID 158170006

IUPAC—
SMILESN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.[Se]
InChIInChI=1S/2C10H17N3O6S.Se/c2*11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h2*5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/t2*5-,6-;/m00./s1
InChIKeyFXIJXJFYAWKLMQ-PRKWKTPOSA-N
MW693.62 g/mol
LogP-4.79
Rot. Bonds18

About CID 158170006

CID 158170006 (PubChem CID 158170006) has the molecular formula C20H34N6O12S2Se and a molecular weight of 693.62 g/mol.

Molecular Properties

Compound NameCID 158170006
PubChem CID158170006
Molecular FormulaC20H34N6O12S2Se
Molecular Weight693.62 g/mol
Exact Mass694.08
IUPAC Name—
SMILESN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.[Se]
InChIInChI=1S/2C10H17N3O6S.Se/c2*11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h2*5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/t2*5-,6-;/m00./s1
InChIKeyFXIJXJFYAWKLMQ-PRKWKTPOSA-N
XLogP-4.79
TPSA317.64 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.62
LogP ≤ 5-4.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
CID 157487593
CID 157487593
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;λ2-plumbane
CID 173038882
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;chromium(3+);trichloride
CID 174957158
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174506794
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;formamide
CID 160843323
2-amino-5-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 14704025
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 174868868
CID 174613055
CID 174613055
2-amino-3-(2-amino-2-carboxyethyl)sulfanylpropanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 87148305

Frequently Asked Questions

What is the IUPAC name of CID 158170006?
The IUPAC name of CID 158170006 (CID 158170006) is not available.
What is the SMILES notation for CID 158170006?
The canonical SMILES for CID 158170006 is N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.[Se].
What is the InChIKey of CID 158170006?
The InChIKey is FXIJXJFYAWKLMQ-PRKWKTPOSA-N. The full InChI is InChI=1S/2C10H17N3O6S.Se/c2*11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h2*5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/t2*5-,6-;/m00./s1.
What are the key properties of CID 158170006?
CID 158170006 has a molecular weight of 693.62 g/mol, XLogP of -4.79, 18 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158170006 is sourced from PubChem (CID 158170006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).