[2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate

C26H34N4O16S3 — CID 166651174

IUPAC[2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate
SMILESCCN(C(=O)CNC(=O)COC(=O)COC(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CNC(=O)COC(=O)COC(C)=O)cc21
InChIInChI=1S/C26H34N4O16S3/c1-5-30(22(36)9-28-21(35)11-46-24(38)13-44-16(4)32)18-6-14(2)48(39,40)26-17(18)7-25(47-26)49(41,42)29-19(33)8-27-20(34)10-45-23(37)12-43-15(3)31/h7,14,18H,5-6,8-13H2,1-4H3,(H,27,34)(H,28,35)(H,29,33)/t14-,18-/m0/s1
InChIKeyQGNPZOGNFCYGAG-KSSFIOAISA-N
MW754.77 g/mol
LogP-2.55
Rot. Bonds16

About [2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate

[2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate (PubChem CID 166651174) has the molecular formula C26H34N4O16S3 and a molecular weight of 754.77 g/mol. Its IUPAC name is [2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate.

Molecular Properties

Compound Name[2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate
PubChem CID166651174
Molecular FormulaC26H34N4O16S3
Molecular Weight754.77 g/mol
Exact Mass754.11
IUPAC Name[2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate
SMILESCCN(C(=O)CNC(=O)COC(=O)COC(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CNC(=O)COC(=O)COC(C)=O)cc21
InChIInChI=1S/C26H34N4O16S3/c1-5-30(22(36)9-28-21(35)11-46-24(38)13-44-16(4)32)18-6-14(2)48(39,40)26-17(18)7-25(47-26)49(41,42)29-19(33)8-27-20(34)10-45-23(37)12-43-15(3)31/h7,14,18H,5-6,8-13H2,1-4H3,(H,27,34)(H,28,35)(H,29,33)/t14-,18-/m0/s1
InChIKeyQGNPZOGNFCYGAG-KSSFIOAISA-N
XLogP-2.55
TPSA281.09 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.77
LogP ≤ 5-2.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate?
The IUPAC name of [2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate (CID 166651174) is [2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate.
What is the SMILES notation for [2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate?
The canonical SMILES for [2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate is CCN(C(=O)CNC(=O)COC(=O)COC(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CNC(=O)COC(=O)COC(C)=O)cc21.
What is the InChIKey of [2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate?
The InChIKey is QGNPZOGNFCYGAG-KSSFIOAISA-N. The full InChI is InChI=1S/C26H34N4O16S3/c1-5-30(22(36)9-28-21(35)11-46-24(38)13-44-16(4)32)18-6-14(2)48(39,40)26-17(18)7-25(47-26)49(41,42)29-19(33)8-27-20(34)10-45-23(37)12-43-15(3)31/h7,14,18H,5-6,8-13H2,1-4H3,(H,27,34)(H,28,35)(H,29,33)/t14-,18-/m0/s1.
What are the key properties of [2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate?
[2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate has a molecular weight of 754.77 g/mol, XLogP of -2.55, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate is sourced from PubChem (CID 166651174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).