2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide

C20H32N6O7S — CID 162166379

IUPAC2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide
SMILESCC(=O)NC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.CC(=O)NC(CS)C(N)=O
InChIInChI=1S/C15H22N4O5.C5H10N2O2S/c1-10(20)18-11(15(16)24)4-2-3-8-17-12(21)7-9-19-13(22)5-6-14(19)23;1-3(8)7-4(2-10)5(6)9/h5-6,11H,2-4,7-9H2,1H3,(H2,16,24)(H,17,21)(H,18,20);4,10H,2H2,1H3,(H2,6,9)(H,7,8)
InChIKeyZNEMRBAXESUEBH-UHFFFAOYSA-N
MW500.58 g/mol
LogP-2.52
Rot. Bonds13

About 2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide

2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide (PubChem CID 162166379) has the molecular formula C20H32N6O7S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide
PubChem CID162166379
Molecular FormulaC20H32N6O7S
Molecular Weight500.58 g/mol
Exact Mass500.21
IUPAC Name2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide
SMILESCC(=O)NC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.CC(=O)NC(CS)C(N)=O
InChIInChI=1S/C15H22N4O5.C5H10N2O2S/c1-10(20)18-11(15(16)24)4-2-3-8-17-12(21)7-9-19-13(22)5-6-14(19)23;1-3(8)7-4(2-10)5(6)9/h5-6,11H,2-4,7-9H2,1H3,(H2,16,24)(H,17,21)(H,18,20);4,10H,2H2,1H3,(H2,6,9)(H,7,8)
InChIKeyZNEMRBAXESUEBH-UHFFFAOYSA-N
XLogP-2.52
TPSA210.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 5-2.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 58587501
cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide
CID 158153023
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxoheptyl]propanamide
CID 21299485
2-acetamido-6-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]hexanamide
CID 123991027
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
CID 90738060
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide
CID 70965533
N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 171818132
acetamide;3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-methyl-6-oxohexyl]propanamide
CID 91395797
6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(methylamino)hexanamide
CID 20710719
ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58841250
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide
CID 58587498
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide (CID 162166379) is 2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide is CC(=O)NC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.CC(=O)NC(CS)C(N)=O.
What is the InChIKey of 2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide?
The InChIKey is ZNEMRBAXESUEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5.C5H10N2O2S/c1-10(20)18-11(15(16)24)4-2-3-8-17-12(21)7-9-19-13(22)5-6-14(19)23;1-3(8)7-4(2-10)5(6)9/h5-6,11H,2-4,7-9H2,1H3,(H2,16,24)(H,17,21)(H,18,20);4,10H,2H2,1H3,(H2,6,9)(H,7,8).
What are the key properties of 2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide?
2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide has a molecular weight of 500.58 g/mol, XLogP of -2.52, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide is sourced from PubChem (CID 162166379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).