2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide

C20H32N6O7S — CID 91328531

IUPAC2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide
SMILESCC(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(NC(C)=O)C(N)=O)c1O)C(N)=O
InChIInChI=1S/C20H32N6O7S/c1-11(27)24-13(18(21)31)5-3-4-7-23-16(29)6-8-26-17(30)9-15(20(26)33)34-10-14(19(22)32)25-12(2)28/h9,13-14,30,33H,3-8,10H2,1-2H3,(H2,21,31)(H2,22,32)(H,23,29)(H,24,27)(H,25,28)
InChIKeyYSDUPQMYRWZEMG-UHFFFAOYSA-N
MW500.58 g/mol
LogP-1.35
Rot. Bonds15

About 2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide

2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide (PubChem CID 91328531) has the molecular formula C20H32N6O7S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide.

Molecular Properties

Compound Name2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide
PubChem CID91328531
Molecular FormulaC20H32N6O7S
Molecular Weight500.58 g/mol
Exact Mass500.21
IUPAC Name2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide
SMILESCC(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(NC(C)=O)C(N)=O)c1O)C(N)=O
InChIInChI=1S/C20H32N6O7S/c1-11(27)24-13(18(21)31)5-3-4-7-23-16(29)6-8-26-17(30)9-15(20(26)33)34-10-14(19(22)32)25-12(2)28/h9,13-14,30,33H,3-8,10H2,1-2H3,(H2,21,31)(H2,22,32)(H,23,29)(H,24,27)(H,25,28)
InChIKeyYSDUPQMYRWZEMG-UHFFFAOYSA-N
XLogP-1.35
TPSA218.87 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 5-1.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-3-(2,5-dihydroxy-1-octylpyrrol-3-yl)sulfanylpropanoic acid
CID 53664987
2-Amino-5-[[1-(carboxymethylamino)-3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57167259
2-[[2-[1-[6-[[2-Amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid
CID 90695792
6-amino-N-[2-[2-[3-[[1-[[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxo-6-(propanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-2-(propanoylamino)hexanamide
CID 90698794
5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide
CID 90735280
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
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
3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide
CID 90854204
6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide
CID 90857702

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide?
The IUPAC name of 2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide (CID 91328531) is 2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide.
What is the SMILES notation for 2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide?
The canonical SMILES for 2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide is CC(=O)NC(CCCCNC(=O)CCn1c(O)cc(SCC(NC(C)=O)C(N)=O)c1O)C(N)=O.
What is the InChIKey of 2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide?
The InChIKey is YSDUPQMYRWZEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O7S/c1-11(27)24-13(18(21)31)5-3-4-7-23-16(29)6-8-26-17(30)9-15(20(26)33)34-10-14(19(22)32)25-12(2)28/h9,13-14,30,33H,3-8,10H2,1-2H3,(H2,21,31)(H2,22,32)(H,23,29)(H,24,27)(H,25,28).
What are the key properties of 2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide?
2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide has a molecular weight of 500.58 g/mol, XLogP of -1.35, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-6-[3-[3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]hexanamide is sourced from PubChem (CID 91328531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).