(2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide

C25H28N4O6S — CID 171153039

About (2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide

(2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide (PubChem CID 171153039) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is (2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
• PubChem CID: 171153039
• Molecular Formula: C25H28N4O6S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.17
• IUPAC Name: (2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
• SMILES: O=C(NCC1CCS(=O)(=O)C1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC3CC(Cn4c3cccc4=O)[C@@H]12
• InChI: InChI=1S/C25H28N4O6S/c30-23-3-1-2-21-17-8-18(13-27(21)23)24-20(25(31)26-11-15-6-7-36(34,35)14-15)10-16-9-19(29(32)33)4-5-22(16)28(24)12-17/h1-5,9,15,17-18,20,24H,6-8,10-14H2,(H,26,31)/t15?,17?,18?,20-,24+/m1/s1
• InChIKey: UJBJLYGGJCIKJN-DVXXRQNRSA-N
• XLogP: 1.47
• TPSA: 131.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	1.47
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 (2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?

The IUPAC name of (2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide (CID 171153039) is (2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide.

What is the SMILES notation for (2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?

The canonical SMILES for (2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide is O=C(NCC1CCS(=O)(=O)C1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC3CC(Cn4c3cccc4=O)[C@@H]12.

What is the InChIKey of (2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?

The InChIKey is UJBJLYGGJCIKJN-DVXXRQNRSA-N. The full InChI is InChI=1S/C25H28N4O6S/c30-23-3-1-2-21-17-8-18(13-27(21)23)24-20(25(31)26-11-15-6-7-36(34,35)14-15)10-16-9-19(29(32)33)4-5-22(16)28(24)12-17/h1-5,9,15,17-18,20,24H,6-8,10-14H2,(H,26,31)/t15?,17?,18?,20-,24+/m1/s1.

What are the key properties of (2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?

(2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(1,1-dioxothiolan-3-yl)methyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide is sourced from PubChem (CID 171153039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).