2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide

C24H42N6O7S — CID 123844561

About 2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide

2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide (PubChem CID 123844561) has the molecular formula C24H42N6O7S and a molecular weight of 558.70 g/mol. Its IUPAC name is 2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide
• PubChem CID: 123844561
• Molecular Formula: C24H42N6O7S
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.28
• IUPAC Name: 2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide
• SMILES: CCCNC(=O)CCn1c(O)cc(SCC(NC(=O)C(CCCCNC(=O)CC)NC(C)=O)C(N)O)c1O
• InChI: InChI=1S/C24H42N6O7S/c1-4-10-26-20(33)9-12-30-21(34)13-18(24(30)37)38-14-17(22(25)35)29-23(36)16(28-15(3)31)8-6-7-11-27-19(32)5-2/h13,16-17,22,34-35,37H,4-12,14,25H2,1-3H3,(H,26,33)(H,27,32)(H,28,31)(H,29,36)
• InChIKey: RCDOURNCMQPRPO-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 208.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide?

The IUPAC name of 2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide (CID 123844561) is 2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide.

What is the SMILES notation for 2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide?

The canonical SMILES for 2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide is CCCNC(=O)CCn1c(O)cc(SCC(NC(=O)C(CCCCNC(=O)CC)NC(C)=O)C(N)O)c1O.

What is the InChIKey of 2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide?

The InChIKey is RCDOURNCMQPRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O7S/c1-4-10-26-20(33)9-12-30-21(34)13-18(24(30)37)38-14-17(22(25)35)29-23(36)16(28-15(3)31)8-6-7-11-27-19(32)5-2/h13,16-17,22,34-35,37H,4-12,14,25H2,1-3H3,(H,26,33)(H,27,32)(H,28,31)(H,29,36).

What are the key properties of 2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide?

2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide has a molecular weight of 558.70 g/mol, XLogP of -0.13, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[1-amino-3-[2,5-dihydroxy-1-[3-oxo-3-(propylamino)propyl]pyrrol-3-yl]sulfanyl-1-hydroxypropan-2-yl]-6-(propanoylamino)hexanamide is sourced from PubChem (CID 123844561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).