ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate

C32H58N6O8S4 — CID 89168043

IUPACethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate
SMILESCCOC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCS)NC(=O)CCS)NC(=O)C(CCCCNC(=O)CCS)NC(=O)CCS
InChIInChI=1S/C32H58N6O8S4/c1-2-46-32(45)25(38-31(44)24(37-29(42)15-22-50)10-4-7-17-34-27(40)13-20-48)11-5-8-18-35-30(43)23(36-28(41)14-21-49)9-3-6-16-33-26(39)12-19-47/h23-25,47-50H,2-22H2,1H3,(H,33,39)(H,34,40)(H,35,43)(H,36,41)(H,37,42)(H,38,44)
InChIKeyFBFMENRBLRMBET-UHFFFAOYSA-N
MW783.12 g/mol
LogP1.14
Rot. Bonds30

About ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate

ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate (PubChem CID 89168043) has the molecular formula C32H58N6O8S4 and a molecular weight of 783.12 g/mol. Its IUPAC name is ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate.

Molecular Properties

Compound Nameethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate
PubChem CID89168043
Molecular FormulaC32H58N6O8S4
Molecular Weight783.12 g/mol
Exact Mass782.32
IUPAC Nameethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate
SMILESCCOC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCS)NC(=O)CCS)NC(=O)C(CCCCNC(=O)CCS)NC(=O)CCS
InChIInChI=1S/C32H58N6O8S4/c1-2-46-32(45)25(38-31(44)24(37-29(42)15-22-50)10-4-7-17-34-27(40)13-20-48)11-5-8-18-35-30(43)23(36-28(41)14-21-49)9-3-6-16-33-26(39)12-19-47/h23-25,47-50H,2-22H2,1H3,(H,33,39)(H,34,40)(H,35,43)(H,36,41)(H,37,42)(H,38,44)
InChIKeyFBFMENRBLRMBET-UHFFFAOYSA-N
XLogP1.14
TPSA200.90 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.12
LogP ≤ 51.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate with MolForge

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Related Compounds

ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate
CID 156882157
N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide
CID 146587727
2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
CID 89167992
ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate
CID 177145589
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate
CID 59070658
N-(7-amino-2-oxoheptan-3-yl)-6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanamide
CID 144955370
2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide
CID 144955525
N-butyl-2,6-bis[(2-methoxyacetyl)amino]hexanamide
CID 159839160
2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide
CID 118183467

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate?
The IUPAC name of ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate (CID 89168043) is ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate.
What is the SMILES notation for ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate?
The canonical SMILES for ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate is CCOC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCS)NC(=O)CCS)NC(=O)C(CCCCNC(=O)CCS)NC(=O)CCS.
What is the InChIKey of ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate?
The InChIKey is FBFMENRBLRMBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N6O8S4/c1-2-46-32(45)25(38-31(44)24(37-29(42)15-22-50)10-4-7-17-34-27(40)13-20-48)11-5-8-18-35-30(43)23(36-28(41)14-21-49)9-3-6-16-33-26(39)12-19-47/h23-25,47-50H,2-22H2,1H3,(H,33,39)(H,34,40)(H,35,43)(H,36,41)(H,37,42)(H,38,44).
What are the key properties of ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate?
ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate has a molecular weight of 783.12 g/mol, XLogP of 1.14, 30 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate is sourced from PubChem (CID 89168043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).