N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide

C16H27N3O3S — CID 91108276

IUPACN-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide
SMILES[H]/N=C(\C)CCCSc1cc(O)n(CCC(=O)NCCCC)c1O
InChIInChI=1S/C16H27N3O3S/c1-3-4-8-18-14(20)7-9-19-15(21)11-13(16(19)22)23-10-5-6-12(2)17/h11,17,21-22H,3-10H2,1-2H3,(H,18,20)/b17-12+
InChIKeyKYFFIGCAAQGDTB-SFQUDFHCSA-N
MW341.48 g/mol
LogP3.12
Rot. Bonds11

About N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide

N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide (PubChem CID 91108276) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide.

Molecular Properties

Compound NameN-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide
PubChem CID91108276
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC NameN-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide
SMILES[H]/N=C(\C)CCCSc1cc(O)n(CCC(=O)NCCCC)c1O
InChIInChI=1S/C16H27N3O3S/c1-3-4-8-18-14(20)7-9-19-15(21)11-13(16(19)22)23-10-5-6-12(2)17/h11,17,21-22H,3-10H2,1-2H3,(H,18,20)/b17-12+
InChIKeyKYFFIGCAAQGDTB-SFQUDFHCSA-N
XLogP3.12
TPSA98.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Amino-3-(2,5-dihydroxy-1-octylpyrrol-3-yl)sulfanylpropanoic acid
CID 53664987
3-(2-Aminoethylsulfanyl)-1-nonylpyrrole-2,5-diol
CID 53907803
N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
CID 54077466
N-cyclopropyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
CID 54185267
N-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
CID 54530156
5-(2,5-Dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one
CID 90728886
3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide
CID 90741915
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
CID 90780499
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(6-hydroxyhexyl)hexanamide
CID 90783319
3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol
CID 90793042
N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
CID 90794490
3-(1-Hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide
CID 90850084

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide?
The IUPAC name of N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide (CID 91108276) is N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide.
What is the SMILES notation for N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide?
The canonical SMILES for N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide is [H]/N=C(\C)CCCSc1cc(O)n(CCC(=O)NCCCC)c1O.
What is the InChIKey of N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide?
The InChIKey is KYFFIGCAAQGDTB-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-3-4-8-18-14(20)7-9-19-15(21)11-13(16(19)22)23-10-5-6-12(2)17/h11,17,21-22H,3-10H2,1-2H3,(H,18,20)/b17-12+.
What are the key properties of N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide?
N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide has a molecular weight of 341.48 g/mol, XLogP of 3.12, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide is sourced from PubChem (CID 91108276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).