6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid

C20H33N3O7S2 — CID 121404440

IUPAC6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid
SMILESCC[C@@H](OC(CO)CO)n1ccc(NC(=O)CCCSSCCCCCC(=O)O)nc1=O
InChIInChI=1S/C20H33N3O7S2/c1-2-18(30-15(13-24)14-25)23-10-9-16(22-20(23)29)21-17(26)7-6-12-32-31-11-5-3-4-8-19(27)28/h9-10,15,18,24-25H,2-8,11-14H2,1H3,(H,27,28)(H,21,22,26,29)/t18-/m1/s1
InChIKeyLSSSQLAQDUKMAR-GOSISDBHSA-N
MW491.63 g/mol
LogP2.27
Rot. Bonds18

About 6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid

6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid (PubChem CID 121404440) has the molecular formula C20H33N3O7S2 and a molecular weight of 491.63 g/mol. Its IUPAC name is 6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid
PubChem CID121404440
Molecular FormulaC20H33N3O7S2
Molecular Weight491.63 g/mol
Exact Mass491.18
IUPAC Name6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid
SMILESCC[C@@H](OC(CO)CO)n1ccc(NC(=O)CCCSSCCCCCC(=O)O)nc1=O
InChIInChI=1S/C20H33N3O7S2/c1-2-18(30-15(13-24)14-25)23-10-9-16(22-20(23)29)21-17(26)7-6-12-32-31-11-5-3-4-8-19(27)28/h9-10,15,18,24-25H,2-8,11-14H2,1H3,(H,27,28)(H,21,22,26,29)/t18-/m1/s1
InChIKeyLSSSQLAQDUKMAR-GOSISDBHSA-N
XLogP2.27
TPSA150.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid?
The IUPAC name of 6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid (CID 121404440) is 6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid.
What is the SMILES notation for 6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid?
The canonical SMILES for 6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid is CC[C@@H](OC(CO)CO)n1ccc(NC(=O)CCCSSCCCCCC(=O)O)nc1=O.
What is the InChIKey of 6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid?
The InChIKey is LSSSQLAQDUKMAR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H33N3O7S2/c1-2-18(30-15(13-24)14-25)23-10-9-16(22-20(23)29)21-17(26)7-6-12-32-31-11-5-3-4-8-19(27)28/h9-10,15,18,24-25H,2-8,11-14H2,1H3,(H,27,28)(H,21,22,26,29)/t18-/m1/s1.
What are the key properties of 6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid?
6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid has a molecular weight of 491.63 g/mol, XLogP of 2.27, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)propyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid is sourced from PubChem (CID 121404440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).