(3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C23H30N4O7S — CID 162695679

About (3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 162695679) has the molecular formula C23H30N4O7S and a molecular weight of 506.58 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 162695679
• Molecular Formula: C23H30N4O7S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.18
• IUPAC Name: (3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c([nH]1)CCS2(=O)=O)C(=O)CO
• InChI: InChI=1S/C23H30N4O7S/c28-11-18(29)16(8-12-4-6-24-21(12)30)26-22(31)20-14-3-1-2-13(14)10-27(20)23(32)17-9-19-15(25-17)5-7-35(19,33)34/h9,12-14,16,20,25,28H,1-8,10-11H2,(H,24,30)(H,26,31)/t12-,13-,14-,16-,20-/m0/s1
• InChIKey: QWDMVBCPESFNHP-GVBSNHICSA-N
• XLogP: -0.84
• TPSA: 165.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 162695679) is (3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c([nH]1)CCS2(=O)=O)C(=O)CO.

What is the InChIKey of (3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is QWDMVBCPESFNHP-GVBSNHICSA-N. The full InChI is InChI=1S/C23H30N4O7S/c28-11-18(29)16(8-12-4-6-24-21(12)30)26-22(31)20-14-3-1-2-13(14)10-27(20)23(32)17-9-19-15(25-17)5-7-35(19,33)34/h9,12-14,16,20,25,28H,1-8,10-11H2,(H,24,30)(H,26,31)/t12-,13-,14-,16-,20-/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 506.58 g/mol, XLogP of -0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-(1,1-dioxo-3,4-dihydro-2H-thieno[3,2-b]pyrrole-5-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 162695679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).