ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]propanoate

C24H34N4O10S7 — CID 88907410

IUPACethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]propanoate
SMILESCCOC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)c1sc(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)OCC)c2c1OCCO2
InChIInChI=1S/C24H34N4O10S7/c1-3-35-21(31)13(9-41-44-23(33)11(25)7-39)27-19(29)17-15-16(38-6-5-37-15)18(43-17)20(30)28-14(22(32)36-4-2)10-42-45-24(34)12(26)8-40/h11-14,39-40H,3-10,25-26H2,1-2H3,(H,27,29)(H,28,30)/t11-,12-,13?,14?/m0/s1
InChIKeyKGAREMRCTWNHMG-FEPKRQSRSA-N
MW763.02 g/mol
LogP1.17
Rot. Bonds18

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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]propanoate (PubChem CID 88907410) has the molecular formula C24H34N4O10S7 and a molecular weight of 763.02 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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]propanoate
PubChem CID88907410
Molecular FormulaC24H34N4O10S7
Molecular Weight763.02 g/mol
Exact Mass762.03
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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]propanoate
SMILESCCOC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)c1sc(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)OCC)c2c1OCCO2
InChIInChI=1S/C24H34N4O10S7/c1-3-35-21(31)13(9-41-44-23(33)11(25)7-39)27-19(29)17-15-16(38-6-5-37-15)18(43-17)20(30)28-14(22(32)36-4-2)10-42-45-24(34)12(26)8-40/h11-14,39-40H,3-10,25-26H2,1-2H3,(H,27,29)(H,28,30)/t11-,12-,13?,14?/m0/s1
InChIKeyKGAREMRCTWNHMG-FEPKRQSRSA-N
XLogP1.17
TPSA215.44 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.02
LogP ≤ 51.17
H-Bond Donors ≤ 56
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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]propanoate (CID 88907410) 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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]propanoate is CCOC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)c1sc(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)OCC)c2c1OCCO2.
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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]propanoate?
The InChIKey is KGAREMRCTWNHMG-FEPKRQSRSA-N. The full InChI is InChI=1S/C24H34N4O10S7/c1-3-35-21(31)13(9-41-44-23(33)11(25)7-39)27-19(29)17-15-16(38-6-5-37-15)18(43-17)20(30)28-14(22(32)36-4-2)10-42-45-24(34)12(26)8-40/h11-14,39-40H,3-10,25-26H2,1-2H3,(H,27,29)(H,28,30)/t11-,12-,13?,14?/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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]propanoate has a molecular weight of 763.02 g/mol, XLogP of 1.17, 18 rotatable bonds, 6 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]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]propanoate is sourced from PubChem (CID 88907410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).