2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane

C21H44N4O5S2 — CID 158644391

IUPAC2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane
SMILESNC(=O)CCCCCCCNC(=O)CCCCCCCNC(=O)CCC(N)C(=O)O.S.S
InChIInChI=1S/C21H40N4O5.2H2S/c22-17(21(29)30)13-14-20(28)25-16-10-6-2-4-8-12-19(27)24-15-9-5-1-3-7-11-18(23)26;;/h17H,1-16,22H2,(H2,23,26)(H,24,27)(H,25,28)(H,29,30);2*1H2
InChIKeyIATZMULRAJGAAP-UHFFFAOYSA-N
MW496.74 g/mol
LogP1.80
Rot. Bonds20

About 2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane

2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane (PubChem CID 158644391) has the molecular formula C21H44N4O5S2 and a molecular weight of 496.74 g/mol. Its IUPAC name is 2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane.

Molecular Properties

Compound Name2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane
PubChem CID158644391
Molecular FormulaC21H44N4O5S2
Molecular Weight496.74 g/mol
Exact Mass496.28
IUPAC Name2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane
SMILESNC(=O)CCCCCCCNC(=O)CCCCCCCNC(=O)CCC(N)C(=O)O.S.S
InChIInChI=1S/C21H40N4O5.2H2S/c22-17(21(29)30)13-14-20(28)25-16-10-6-2-4-8-12-19(27)24-15-9-5-1-3-7-11-18(23)26;;/h17H,1-16,22H2,(H2,23,26)(H,24,27)(H,25,28)(H,29,30);2*1H2
InChIKeyIATZMULRAJGAAP-UHFFFAOYSA-N
XLogP1.80
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane with MolForge

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Related Compounds

24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
(2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid
CID 54491991
(2S)-2-amino-6-[(2,5-diamino-5-oxopentanoyl)amino]hexanoic acid
CID 174585198
(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
CID 170607216
(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
CID 87995188
6-amino-N-(5-amino-5-oxopentyl)hexanamide
CID 106235898
(2S)-2-amino-5-(3-aminopropanoylamino)pentanoic acid
CID 87358658
(2S)-2,7-diamino-7-oxoheptanoic acid
CID 88911267

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane?
The IUPAC name of 2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane (CID 158644391) is 2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane.
What is the SMILES notation for 2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane?
The canonical SMILES for 2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane is NC(=O)CCCCCCCNC(=O)CCCCCCCNC(=O)CCC(N)C(=O)O.S.S.
What is the InChIKey of 2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane?
The InChIKey is IATZMULRAJGAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O5.2H2S/c22-17(21(29)30)13-14-20(28)25-16-10-6-2-4-8-12-19(27)24-15-9-5-1-3-7-11-18(23)26;;/h17H,1-16,22H2,(H2,23,26)(H,24,27)(H,25,28)(H,29,30);2*1H2.
What are the key properties of 2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane?
2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane has a molecular weight of 496.74 g/mol, XLogP of 1.80, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane is sourced from PubChem (CID 158644391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).