N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C53H52ClN9O11 — CID 88954930

About N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 88954930) has the molecular formula C53H52ClN9O11 and a molecular weight of 1026.50 g/mol. Its IUPAC name is N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• PubChem CID: 88954930
• Molecular Formula: C53H52ClN9O11
• Molecular Weight: 1026.50 g/mol
• Exact Mass: 1025.35
• IUPAC Name: N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• SMILES: CCCCc1nc(Cl)c(CNC(=O)COCC(=O)NCCOCCOCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C53H52ClN9O11/c1-2-3-8-46-58-49(54)43(63(46)29-32-9-11-33(12-10-32)37-6-4-5-7-38(37)50-59-61-62-60-50)28-57-48(67)31-72-30-47(66)55-19-21-70-23-24-71-22-20-56-51(68)34-13-16-39-42(25-34)53(74-52(39)69)40-17-14-35(64)26-44(40)73-45-27-36(65)15-18-41(45)53/h4-7,9-18,25-27,64-65H,2-3,8,19-24,28-31H2,1H3,(H,55,66)(H,56,68)(H,57,67)(H,59,60,61,62)
• InChIKey: GNSNDGVWZUCEIB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 263.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1026.50
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The IUPAC name of N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 88954930) is N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

What is the SMILES notation for N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The canonical SMILES for N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CCCCc1nc(Cl)c(CNC(=O)COCC(=O)NCCOCCOCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The InChIKey is GNSNDGVWZUCEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52ClN9O11/c1-2-3-8-46-58-49(54)43(63(46)29-32-9-11-33(12-10-32)37-6-4-5-7-38(37)50-59-61-62-60-50)28-57-48(67)31-72-30-47(66)55-19-21-70-23-24-71-22-20-56-51(68)34-13-16-39-42(25-34)53(74-52(39)69)40-17-14-35(64)26-44(40)73-45-27-36(65)15-18-41(45)53/h4-7,9-18,25-27,64-65H,2-3,8,19-24,28-31H2,1H3,(H,55,66)(H,56,68)(H,57,67)(H,59,60,61,62).

What are the key properties of N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 1026.50 g/mol, XLogP of 5.97, 23 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[2-[2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 88954930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).