2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide

C19H31N3O5S — CID 172565705

IUPAC2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide
SMILESCCCCC(C)SC1CC(=O)N(CCC(=O)NC(C)C(=O)N[C@@H](C)C=O)C1=O
InChIInChI=1S/C19H31N3O5S/c1-5-6-7-13(3)28-15-10-17(25)22(19(15)27)9-8-16(24)21-14(4)18(26)20-12(2)11-23/h11-15H,5-10H2,1-4H3,(H,20,26)(H,21,24)/t12-,13?,14?,15?/m0/s1
InChIKeySSQRYEMKZRSVNE-NAOUJUTFSA-N
MW413.54 g/mol
LogP1.02
Rot. Bonds12

About 2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide

2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide (PubChem CID 172565705) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide
PubChem CID172565705
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Name2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide
SMILESCCCCC(C)SC1CC(=O)N(CCC(=O)NC(C)C(=O)N[C@@H](C)C=O)C1=O
InChIInChI=1S/C19H31N3O5S/c1-5-6-7-13(3)28-15-10-17(25)22(19(15)27)9-8-16(24)21-14(4)18(26)20-12(2)11-23/h11-15H,5-10H2,1-4H3,(H,20,26)(H,21,24)/t12-,13?,14?,15?/m0/s1
InChIKeySSQRYEMKZRSVNE-NAOUJUTFSA-N
XLogP1.02
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dioxo-3-pentan-2-ylsulfanylpyrrolidin-1-yl)hexanehydrazide
CID 121328368
6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide
CID 154980644
2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide
CID 157228367
(2S)-2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide
CID 174282283
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
3-[2,5-dioxo-3-(phosphanylmethyl)pyrrolidin-1-yl]-N-pentan-2-ylpropanamide
CID 130282787
N-[3-(ethylamino)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 148839265
3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
CID 145127902
CID 166157798
CID 166157798
N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 156842064
N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide
CID 154988251
[4-[[2-[2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]acetyl]amino]phenyl]methyl N-[[1-(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)azetidin-3-yl]methyl]carbamate
CID 172565711

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide?
The IUPAC name of 2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide (CID 172565705) is 2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for 2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for 2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide is CCCCC(C)SC1CC(=O)N(CCC(=O)NC(C)C(=O)N[C@@H](C)C=O)C1=O.
What is the InChIKey of 2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide?
The InChIKey is SSQRYEMKZRSVNE-NAOUJUTFSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-5-6-7-13(3)28-15-10-17(25)22(19(15)27)9-8-16(24)21-14(4)18(26)20-12(2)11-23/h11-15H,5-10H2,1-4H3,(H,20,26)(H,21,24)/t12-,13?,14?,15?/m0/s1.
What are the key properties of 2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide?
2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide has a molecular weight of 413.54 g/mol, XLogP of 1.02, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 172565705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).