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

C34H45N5O10S7 — CID 88907279

IUPACethyl 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
SMILESCCOC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)C1NC(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)OCC)C(c2ccccc2)S(=O)(=O)C1c1ccccc1
InChIInChI=1S/C34H45N5O10S7/c1-3-48-31(42)23(17-52-54-33(44)21(35)15-50)37-29(40)25-27(19-11-7-5-8-12-19)56(46,47)28(20-13-9-6-10-14-20)26(39-25)30(41)38-24(32(43)49-4-2)18-53-55-34(45)22(36)16-51/h5-14,21-28,39,50-51H,3-4,15-18,35-36H2,1-2H3,(H,37,40)(H,38,41)/t21-,22-,23?,24?,25?,26?,27?,28?/m0/s1
InChIKeyKKOBPUGWPPATKE-PHQUTAGGSA-N
MW908.23 g/mol
LogP1.65
Rot. Bonds20

About 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

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 (PubChem CID 88907279) has the molecular formula C34H45N5O10S7 and a molecular weight of 908.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID88907279
Molecular FormulaC34H45N5O10S7
Molecular Weight908.23 g/mol
Exact Mass907.12
IUPAC Nameethyl 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
SMILESCCOC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)C1NC(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)OCC)C(c2ccccc2)S(=O)(=O)C1c1ccccc1
InChIInChI=1S/C34H45N5O10S7/c1-3-48-31(42)23(17-52-54-33(44)21(35)15-50)37-29(40)25-27(19-11-7-5-8-12-19)56(46,47)28(20-13-9-6-10-14-20)26(39-25)30(41)38-24(32(43)49-4-2)18-53-55-34(45)22(36)16-51/h5-14,21-28,39,50-51H,3-4,15-18,35-36H2,1-2H3,(H,37,40)(H,38,41)/t21-,22-,23?,24?,25?,26?,27?,28?/m0/s1
InChIKeyKKOBPUGWPPATKE-PHQUTAGGSA-N
XLogP1.65
TPSA243.15 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.23
LogP ≤ 51.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)C1NC(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)OCC)C(c2ccccc2)S(=O)(=O)C1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is KKOBPUGWPPATKE-PHQUTAGGSA-N. The full InChI is InChI=1S/C34H45N5O10S7/c1-3-48-31(42)23(17-52-54-33(44)21(35)15-50)37-29(40)25-27(19-11-7-5-8-12-19)56(46,47)28(20-13-9-6-10-14-20)26(39-25)30(41)38-24(32(43)49-4-2)18-53-55-34(45)22(36)16-51/h5-14,21-28,39,50-51H,3-4,15-18,35-36H2,1-2H3,(H,37,40)(H,38,41)/t21-,22-,23?,24?,25?,26?,27?,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 908.23 g/mol, XLogP of 1.65, 20 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88907279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).