2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid

C50H48N6O16S — CID 163526512

About 2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid

2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid (PubChem CID 163526512) has the molecular formula C50H48N6O16S and a molecular weight of 1021.03 g/mol. Its IUPAC name is 2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid
• PubChem CID: 163526512
• Molecular Formula: C50H48N6O16S
• Molecular Weight: 1021.03 g/mol
• Exact Mass: 1020.28
• IUPAC Name: 2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid
• SMILES: CCCNC(=O)c1ccc([N+](=O)[O-])c(COC(=O)N(C)c2ccc3c(c2)C(C)(C)c2cc(N(C)C(=O)OCc4cc(C(=O)NCCS(=O)(=O)O)ccc4[N+](=O)[O-])ccc2C32OC(=O)c3cc(C(C)=O)ccc32)c1
• InChI: InChI=1S/C50H48N6O16S/c1-7-18-51-44(58)30-9-16-42(55(63)64)32(21-30)26-70-47(61)53(5)34-11-14-38-40(24-34)49(3,4)41-25-35(12-15-39(41)50(38)37-13-8-29(28(2)57)23-36(37)46(60)72-50)54(6)48(62)71-27-33-22-31(10-17-43(33)56(65)66)45(59)52-19-20-73(67,68)69/h8-17,21-25H,7,18-20,26-27H2,1-6H3,(H,51,58)(H,52,59)(H,67,68,69)
• InChIKey: QNJWQTFCWBGGPO-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 301.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.03
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid (CID 163526512) is 2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid is CCCNC(=O)c1ccc([N+](=O)[O-])c(COC(=O)N(C)c2ccc3c(c2)C(C)(C)c2cc(N(C)C(=O)OCc4cc(C(=O)NCCS(=O)(=O)O)ccc4[N+](=O)[O-])ccc2C32OC(=O)c3cc(C(C)=O)ccc32)c1.

What is the InChIKey of 2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid?

The InChIKey is QNJWQTFCWBGGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N6O16S/c1-7-18-51-44(58)30-9-16-42(55(63)64)32(21-30)26-70-47(61)53(5)34-11-14-38-40(24-34)49(3,4)41-25-35(12-15-39(41)50(38)37-13-8-29(28(2)57)23-36(37)46(60)72-50)54(6)48(62)71-27-33-22-31(10-17-43(33)56(65)66)45(59)52-19-20-73(67,68)69/h8-17,21-25H,7,18-20,26-27H2,1-6H3,(H,51,58)(H,52,59)(H,67,68,69).

What are the key properties of 2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid?

2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid has a molecular weight of 1021.03 g/mol, XLogP of 7.11, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[[5-acetyl-9',9'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 163526512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).