2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate

C35H57NO7S3 — CID 177172472

IUPAC2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate
SMILESCC(C)(Cc1ccccc1)CC(C(=O)N1CCOCC1)C(C)(C)SC(=S)SCCO.CC(C)O[C@@H](C)C(=O)O[C@H](C)C(=O)C(C)C
InChIInChI=1S/C23H35NO3S3.C12H22O4/c1-22(2,16-18-8-6-5-7-9-18)17-19(20(26)24-10-13-27-14-11-24)23(3,4)30-21(28)29-15-12-25;1-7(2)11(13)9(5)16-12(14)10(6)15-8(3)4/h5-9,19,25H,10-17H2,1-4H3;7-10H,1-6H3/t;9-,10+/m.1/s1
InChIKeyIYBVTPBERHOIMX-MDOMKXGZSA-N
MW700.04 g/mol
LogP6.60
Rot. Bonds15

About 2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate

2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate (PubChem CID 177172472) has the molecular formula C35H57NO7S3 and a molecular weight of 700.04 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate
PubChem CID177172472
Molecular FormulaC35H57NO7S3
Molecular Weight700.04 g/mol
Exact Mass699.33
IUPAC Name2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate
SMILESCC(C)(Cc1ccccc1)CC(C(=O)N1CCOCC1)C(C)(C)SC(=S)SCCO.CC(C)O[C@@H](C)C(=O)O[C@H](C)C(=O)C(C)C
InChIInChI=1S/C23H35NO3S3.C12H22O4/c1-22(2,16-18-8-6-5-7-9-18)17-19(20(26)24-10-13-27-14-11-24)23(3,4)30-21(28)29-15-12-25;1-7(2)11(13)9(5)16-12(14)10(6)15-8(3)4/h5-9,19,25H,10-17H2,1-4H3;7-10H,1-6H3/t;9-,10+/m.1/s1
InChIKeyIYBVTPBERHOIMX-MDOMKXGZSA-N
XLogP6.60
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.04
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate?
The IUPAC name of 2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate (CID 177172472) is 2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate.
What is the SMILES notation for 2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate?
The canonical SMILES for 2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate is CC(C)(Cc1ccccc1)CC(C(=O)N1CCOCC1)C(C)(C)SC(=S)SCCO.CC(C)O[C@@H](C)C(=O)O[C@H](C)C(=O)C(C)C.
What is the InChIKey of 2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate?
The InChIKey is IYBVTPBERHOIMX-MDOMKXGZSA-N. The full InChI is InChI=1S/C23H35NO3S3.C12H22O4/c1-22(2,16-18-8-6-5-7-9-18)17-19(20(26)24-10-13-27-14-11-24)23(3,4)30-21(28)29-15-12-25;1-7(2)11(13)9(5)16-12(14)10(6)15-8(3)4/h5-9,19,25H,10-17H2,1-4H3;7-10H,1-6H3/t;9-,10+/m.1/s1.
What are the key properties of 2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate?
2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate has a molecular weight of 700.04 g/mol, XLogP of 6.60, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)propan-2-yl]-4,4-dimethyl-1-morpholin-4-yl-5-phenylpentan-1-one;[(2R)-4-methyl-3-oxopentan-2-yl] (2S)-2-propan-2-yloxypropanoate is sourced from PubChem (CID 177172472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).