thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate

C23H26N4O7S2 — CID 87614399

About thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate

thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate (PubChem CID 87614399) has the molecular formula C23H26N4O7S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
• PubChem CID: 87614399
• Molecular Formula: C23H26N4O7S2
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.12
• IUPAC Name: thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)Oc1ccsc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1
• InChI: InChI=1S/C23H26N4O7S2/c1-14(2)11-17(25-23(31)34-15-7-10-35-13-15)21(29)26-9-6-18-20(26)19(28)12-27(18)36(32,33)22(30)16-5-3-4-8-24-16/h3-5,7-8,10,13-14,17-18,20H,6,9,11-12H2,1-2H3,(H,25,31)
• InChIKey: GEKMIQDQFRDGGP-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 143.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate?

The IUPAC name of thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate (CID 87614399) is thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate.

What is the SMILES notation for thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate?

The canonical SMILES for thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate is CC(C)CC(NC(=O)Oc1ccsc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1.

What is the InChIKey of thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate?

The InChIKey is GEKMIQDQFRDGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O7S2/c1-14(2)11-17(25-23(31)34-15-7-10-35-13-15)21(29)26-9-6-18-20(26)19(28)12-27(18)36(32,33)22(30)16-5-3-4-8-24-16/h3-5,7-8,10,13-14,17-18,20H,6,9,11-12H2,1-2H3,(H,25,31).

What are the key properties of thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate?

thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate has a molecular weight of 534.62 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for thiophen-3-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 87614399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).