N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide

C26H35N7O8S — CID 118258460

About N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide

N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide (PubChem CID 118258460) has the molecular formula C26H35N7O8S and a molecular weight of 605.67 g/mol. Its IUPAC name is N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide.

Molecular Properties

• Compound Name: N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide
• PubChem CID: 118258460
• Molecular Formula: C26H35N7O8S
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.23
• IUPAC Name: N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide
• SMILES: CCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=S
• InChI: InChI=1S/C26H35N7O8S/c1-2-18(34)31-17(15-21(37)29-11-9-27-19(35)7-13-32-23(39)3-4-24(32)40)16-22(38)30-12-10-28-20(36)8-14-33-25(41)5-6-26(33)42/h3-6,17H,2,7-16H2,1H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)(H,31,34)
• InChIKey: VWWRIYXACRRINQ-UHFFFAOYSA-N
• XLogP: -2.44
• TPSA: 203.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide?

The IUPAC name of N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide (CID 118258460) is N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide.

What is the SMILES notation for N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide?

The canonical SMILES for N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide is CCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=S.

What is the InChIKey of N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide?

The InChIKey is VWWRIYXACRRINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O8S/c1-2-18(34)31-17(15-21(37)29-11-9-27-19(35)7-13-32-23(39)3-4-24(32)40)16-22(38)30-12-10-28-20(36)8-14-33-25(41)5-6-26(33)42/h3-6,17H,2,7-16H2,1H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)(H,31,34).

What are the key properties of N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide?

N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide has a molecular weight of 605.67 g/mol, XLogP of -2.44, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2-oxo-5-sulfanylidenepyrrol-1-yl)propanoylamino]ethyl]-3-(propanoylamino)pentanediamide is sourced from PubChem (CID 118258460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).