N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide

C28H26N4O6S2 — CID 90987946

About N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide

N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide (PubChem CID 90987946) has the molecular formula C28H26N4O6S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide
• PubChem CID: 90987946
• Molecular Formula: C28H26N4O6S2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.13
• IUPAC Name: N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide
• SMILES: O=C(N[C@@H](CSCc1ccccc1)C(=O)N1CCC2[C@H]1C(=O)CN2C(=O)c1ccccc1[N+](=O)[O-])c1ccsc1
• InChI: InChI=1S/C28H26N4O6S2/c33-24-14-31(27(35)20-8-4-5-9-22(20)32(37)38)23-10-12-30(25(23)24)28(36)21(29-26(34)19-11-13-39-16-19)17-40-15-18-6-2-1-3-7-18/h1-9,11,13,16,21,23,25H,10,12,14-15,17H2,(H,29,34)/t21-,23?,25-/m0/s1
• InChIKey: VCSQEOUEKQLDFO-HTWCLWFGSA-N
• XLogP: 3.38
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide?

The IUPAC name of N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide (CID 90987946) is N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide.

What is the SMILES notation for N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide?

The canonical SMILES for N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide is O=C(N[C@@H](CSCc1ccccc1)C(=O)N1CCC2[C@H]1C(=O)CN2C(=O)c1ccccc1[N+](=O)[O-])c1ccsc1.

What is the InChIKey of N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide?

The InChIKey is VCSQEOUEKQLDFO-HTWCLWFGSA-N. The full InChI is InChI=1S/C28H26N4O6S2/c33-24-14-31(27(35)20-8-4-5-9-22(20)32(37)38)23-10-12-30(25(23)24)28(36)21(29-26(34)19-11-13-39-16-19)17-40-15-18-6-2-1-3-7-18/h1-9,11,13,16,21,23,25H,10,12,14-15,17H2,(H,29,34)/t21-,23?,25-/m0/s1.

What are the key properties of N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide?

N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide has a molecular weight of 578.67 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(6aS)-4-(2-nitrobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 90987946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).