2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate

C36H58N8O22S3 — CID 91399332

IUPAC2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate
SMILESNC(CSCC(=O)NCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)S(=O)NCCNC(=O)CSCC(N)C(=O)O)C(=O)O.O=C(CCOCCCOCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H36N6O12S3.C17H22N2O10/c20-9(17(32)33)5-38-7-11(26)22-1-2-24-16(31)14(29)13(28)15(30)19(36)40(37)25-4-3-23-12(27)8-39-6-10(21)18(34)35;20-12-2-3-13(21)18(12)28-16(24)6-10-26-8-1-9-27-11-7-17(25)29-19-14(22)4-5-15(19)23/h9-10,13-15,19,25,28-30,36H,1-8,20-21H2,(H,22,26)(H,23,27)(H,24,31)(H,32,33)(H,34,35);1-11H2/t9?,10?,13-,14-,15-,19-,40?;/m0./s1
InChIKeyRGWACLVKAXSSPK-ICOAXFBESA-N
MW1051.09 g/mol
LogP-7.32
Rot. Bonds34

About 2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate

2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate (PubChem CID 91399332) has the molecular formula C36H58N8O22S3 and a molecular weight of 1051.09 g/mol. Its IUPAC name is 2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate.

Molecular Properties

Compound Name2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate
PubChem CID91399332
Molecular FormulaC36H58N8O22S3
Molecular Weight1051.09 g/mol
Exact Mass1050.28
IUPAC Name2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate
SMILESNC(CSCC(=O)NCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)S(=O)NCCNC(=O)CSCC(N)C(=O)O)C(=O)O.O=C(CCOCCCOCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H36N6O12S3.C17H22N2O10/c20-9(17(32)33)5-38-7-11(26)22-1-2-24-16(31)14(29)13(28)15(30)19(36)40(37)25-4-3-23-12(27)8-39-6-10(21)18(34)35;20-12-2-3-13(21)18(12)28-16(24)6-10-26-8-1-9-27-11-7-17(25)29-19-14(22)4-5-15(19)23/h9-10,13-15,19,25,28-30,36H,1-8,20-21H2,(H,22,26)(H,23,27)(H,24,31)(H,32,33)(H,34,35);1-11H2/t9?,10?,13-,14-,15-,19-,40?;/m0./s1
InChIKeyRGWACLVKAXSSPK-ICOAXFBESA-N
XLogP-7.32
TPSA469.78 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.09
LogP ≤ 5-7.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate?
The IUPAC name of 2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate (CID 91399332) is 2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate.
What is the SMILES notation for 2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate?
The canonical SMILES for 2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate is NC(CSCC(=O)NCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)S(=O)NCCNC(=O)CSCC(N)C(=O)O)C(=O)O.O=C(CCOCCCOCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of 2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate?
The InChIKey is RGWACLVKAXSSPK-ICOAXFBESA-N. The full InChI is InChI=1S/C19H36N6O12S3.C17H22N2O10/c20-9(17(32)33)5-38-7-11(26)22-1-2-24-16(31)14(29)13(28)15(30)19(36)40(37)25-4-3-23-12(27)8-39-6-10(21)18(34)35;20-12-2-3-13(21)18(12)28-16(24)6-10-26-8-1-9-27-11-7-17(25)29-19-14(22)4-5-15(19)23/h9-10,13-15,19,25,28-30,36H,1-8,20-21H2,(H,22,26)(H,23,27)(H,24,31)(H,32,33)(H,34,35);1-11H2/t9?,10?,13-,14-,15-,19-,40?;/m0./s1.
What are the key properties of 2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate?
2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate has a molecular weight of 1051.09 g/mol, XLogP of -7.32, 34 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[2-[[(2S,3S,4S,5S)-5-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylsulfinamoyl]-2,3,4,5-tetrahydroxypentanoyl]amino]ethylamino]-2-oxoethyl]sulfanylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propoxy]propanoate is sourced from PubChem (CID 91399332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).