methyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate

C26H31N3O8S3 — CID 88907246

IUPACmethyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)C(CS)NC(=O)C1NC(C(=O)NC(CS)C(=O)OC)C(c2ccccc2)S(=O)(=O)C1c1ccccc1
InChIInChI=1S/C26H31N3O8S3/c1-36-25(32)17(13-38)27-23(30)19-21(15-9-5-3-6-10-15)40(34,35)22(16-11-7-4-8-12-16)20(29-19)24(31)28-18(14-39)26(33)37-2/h3-12,17-22,29,38-39H,13-14H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyKVYDQDJWAXXKJA-UHFFFAOYSA-N
MW609.75 g/mol
LogP0.40
Rot. Bonds10

About methyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate

methyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate (PubChem CID 88907246) has the molecular formula C26H31N3O8S3 and a molecular weight of 609.75 g/mol. Its IUPAC name is methyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate
PubChem CID88907246
Molecular FormulaC26H31N3O8S3
Molecular Weight609.75 g/mol
Exact Mass609.13
IUPAC Namemethyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)C(CS)NC(=O)C1NC(C(=O)NC(CS)C(=O)OC)C(c2ccccc2)S(=O)(=O)C1c1ccccc1
InChIInChI=1S/C26H31N3O8S3/c1-36-25(32)17(13-38)27-23(30)19-21(15-9-5-3-6-10-15)40(34,35)22(16-11-7-4-8-12-16)20(29-19)24(31)28-18(14-39)26(33)37-2/h3-12,17-22,29,38-39H,13-14H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyKVYDQDJWAXXKJA-UHFFFAOYSA-N
XLogP0.40
TPSA156.97 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate with MolForge

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Related Compounds

ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]propanoate
CID 88907279
(2S)-2-[[3-methoxy-2-[[5-[[1-methoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-1,1-dioxo-2,6-diphenylthiane-3-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid
CID 58451978
methyl 4-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]pentanoate
CID 78971251
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
CID 10564781
2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791265
(1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 58155377
methyl (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
CID 3042859
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate
CID 162479022
methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
CID 175774045
methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate
CID 90951435
N-methoxy-2-phenylcyclopropane-1-carboxamide
CID 72524749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate?
The IUPAC name of methyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate (CID 88907246) is methyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for methyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for methyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate is COC(=O)C(CS)NC(=O)C1NC(C(=O)NC(CS)C(=O)OC)C(c2ccccc2)S(=O)(=O)C1c1ccccc1.
What is the InChIKey of methyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate?
The InChIKey is KVYDQDJWAXXKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O8S3/c1-36-25(32)17(13-38)27-23(30)19-21(15-9-5-3-6-10-15)40(34,35)22(16-11-7-4-8-12-16)20(29-19)24(31)28-18(14-39)26(33)37-2/h3-12,17-22,29,38-39H,13-14H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of methyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate?
methyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate has a molecular weight of 609.75 g/mol, XLogP of 0.40, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-1,1-dioxo-2,6-diphenyl-1,4-thiazinane-3-carbonyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 88907246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).