6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid

C26H41N5O9S2 — CID 155716788

IUPAC6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
SMILESCC(=O)CCCN1C(=O)CC(SCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCSCCCCCC(=O)O)C1=O
InChIInChI=1S/C26H41N5O9S2/c1-18(32)7-5-10-31-24(37)13-19(26(31)40)42-12-6-8-20(33)27-14-21(34)28-15-22(35)29-16-23(36)30-17-41-11-4-2-3-9-25(38)39/h19H,2-17H2,1H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36)(H,38,39)
InChIKeyOCLWRUJODSRGGD-UHFFFAOYSA-N
MW631.77 g/mol
LogP-0.20
Rot. Bonds23

About 6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid

6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid (PubChem CID 155716788) has the molecular formula C26H41N5O9S2 and a molecular weight of 631.77 g/mol. Its IUPAC name is 6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
PubChem CID155716788
Molecular FormulaC26H41N5O9S2
Molecular Weight631.77 g/mol
Exact Mass631.23
IUPAC Name6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
SMILESCC(=O)CCCN1C(=O)CC(SCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCSCCCCCC(=O)O)C1=O
InChIInChI=1S/C26H41N5O9S2/c1-18(32)7-5-10-31-24(37)13-19(26(31)40)42-12-6-8-20(33)27-14-21(34)28-15-22(35)29-16-23(36)30-17-41-11-4-2-3-9-25(38)39/h19H,2-17H2,1H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36)(H,38,39)
InChIKeyOCLWRUJODSRGGD-UHFFFAOYSA-N
XLogP-0.20
TPSA208.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid with MolForge

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Related Compounds

CID 166157798
CID 166157798
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
CID 177003187
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[2-oxo-2-(2-oxopropylamino)ethyl]hexanamide
CID 167275837
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
6-[[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
CID 166157806
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione
CID 160685446
N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 126556143
3-hydroxy-N-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]propanamide
CID 58571174

Frequently Asked Questions

What is the IUPAC name of 6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid?
The IUPAC name of 6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid (CID 155716788) is 6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid.
What is the SMILES notation for 6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid?
The canonical SMILES for 6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid is CC(=O)CCCN1C(=O)CC(SCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCSCCCCCC(=O)O)C1=O.
What is the InChIKey of 6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid?
The InChIKey is OCLWRUJODSRGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O9S2/c1-18(32)7-5-10-31-24(37)13-19(26(31)40)42-12-6-8-20(33)27-14-21(34)28-15-22(35)29-16-23(36)30-17-41-11-4-2-3-9-25(38)39/h19H,2-17H2,1H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36)(H,38,39).
What are the key properties of 6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid?
6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid has a molecular weight of 631.77 g/mol, XLogP of -0.20, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid is sourced from PubChem (CID 155716788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).