2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide

C20H32N6O7S — CID 91532798

IUPAC2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CSc1cc(O)n(CCC(N)=O)c1O)C(N)=O
InChIInChI=1S/C20H32N6O7S/c1-11(27)23-7-4-3-5-13(24-12(2)28)19(32)25-14(18(22)31)10-34-15-9-17(30)26(20(15)33)8-6-16(21)29/h9,13-14,30,33H,3-8,10H2,1-2H3,(H2,21,29)(H2,22,31)(H,23,27)(H,24,28)(H,25,32)
InChIKeyASWJCQWMRIDJFY-UHFFFAOYSA-N
MW500.58 g/mol
LogP-1.35
Rot. Bonds15

About 2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide

2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide (PubChem CID 91532798) has the molecular formula C20H32N6O7S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound Name2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide
PubChem CID91532798
Molecular FormulaC20H32N6O7S
Molecular Weight500.58 g/mol
Exact Mass500.21
IUPAC Name2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CSc1cc(O)n(CCC(N)=O)c1O)C(N)=O
InChIInChI=1S/C20H32N6O7S/c1-11(27)23-7-4-3-5-13(24-12(2)28)19(32)25-14(18(22)31)10-34-15-9-17(30)26(20(15)33)8-6-16(21)29/h9,13-14,30,33H,3-8,10H2,1-2H3,(H2,21,29)(H2,22,31)(H,23,27)(H,24,28)(H,25,32)
InChIKeyASWJCQWMRIDJFY-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'}

Analyze 2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide?
The IUPAC name of 2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide (CID 91532798) is 2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for 2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for 2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide is CC(=O)NCCCCC(NC(C)=O)C(=O)NC(CSc1cc(O)n(CCC(N)=O)c1O)C(N)=O.
What is the InChIKey of 2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide?
The InChIKey is ASWJCQWMRIDJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O7S/c1-11(27)23-7-4-3-5-13(24-12(2)28)19(32)25-14(18(22)31)10-34-15-9-17(30)26(20(15)33)8-6-16(21)29/h9,13-14,30,33H,3-8,10H2,1-2H3,(H2,21,29)(H2,22,31)(H,23,27)(H,24,28)(H,25,32).
What are the key properties of 2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide?
2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]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 2,6-diacetamido-N-[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 91532798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).