[(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate

C20H29N3O4S — CID 93183583

IUPAC[(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CN(CCC)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C20H29N3O4S/c1-3-6-17(25)27-12-13(24)10-23(9-4-2)11-16-21-19(26)18-14-7-5-8-15(14)28-20(18)22-16/h13,24H,3-12H2,1-2H3,(H,21,22,26)/t13-/m1/s1
InChIKeyMQKYKCFFLQWSIN-CYBMUJFWSA-N
MW407.54 g/mol
LogP2.39
Rot. Bonds10

About [(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate

[(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate (PubChem CID 93183583) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate
PubChem CID93183583
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name[(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CN(CCC)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C20H29N3O4S/c1-3-6-17(25)27-12-13(24)10-23(9-4-2)11-16-21-19(26)18-14-7-5-8-15(14)28-20(18)22-16/h13,24H,3-12H2,1-2H3,(H,21,22,26)/t13-/m1/s1
InChIKeyMQKYKCFFLQWSIN-CYBMUJFWSA-N
XLogP2.39
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate
CID 46015820
10-[[(3-ethoxy-2-hydroxypropyl)-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016185
[(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate
CID 93182065
2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183662
10-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183580
2-[[(2-hydroxy-3-propan-2-yloxypropyl)-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016113
10-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183823
5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 42843907
10-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183613
2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183651
[(2R)-2-hydroxy-3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-prop-2-enylamino]propyl] butanoate
CID 93194617
[(2S)-2-hydroxy-3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-prop-2-enylamino]propyl] butanoate
CID 93194619

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate?
The IUPAC name of [(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate (CID 93183583) is [(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate is CCCC(=O)OC[C@H](O)CN(CCC)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of [(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate?
The InChIKey is MQKYKCFFLQWSIN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-3-6-17(25)27-12-13(24)10-23(9-4-2)11-16-21-19(26)18-14-7-5-8-15(14)28-20(18)22-16/h13,24H,3-12H2,1-2H3,(H,21,22,26)/t13-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate?
[(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate has a molecular weight of 407.54 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate is sourced from PubChem (CID 93183583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).