N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide

C36H43N5O9S — CID 138386069

About N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide

N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide (PubChem CID 138386069) has the molecular formula C36H43N5O9S and a molecular weight of 721.83 g/mol. Its IUPAC name is N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide
• PubChem CID: 138386069
• Molecular Formula: C36H43N5O9S
• Molecular Weight: 721.83 g/mol
• Exact Mass: 721.28
• IUPAC Name: N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide
• SMILES: COc1cc(S(=O)(=O)N[C@H]2Cc3ccc(cc3)OCCNC(=O)C3(CC3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](C)NC2=O)c(OC)cc1C
• InChI: InChI=1S/C36H43N5O9S/c1-22-18-30(49-4)31(21-29(22)48-3)51(46,47)41-28-20-25-10-12-26(13-11-25)50-17-16-37-35(45)36(14-15-36)40-34(44)27(19-24-8-6-5-7-9-24)39-32(42)23(2)38-33(28)43/h5-13,18,21,23,27-28,41H,14-17,19-20H2,1-4H3,(H,37,45)(H,38,43)(H,39,42)(H,40,44)/t23-,27+,28-/m0/s1
• InChIKey: PNJDKDNVHFAIRU-LBNPDIFZSA-N
• XLogP: 1.29
• TPSA: 190.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.83
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide?

The IUPAC name of N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide (CID 138386069) is N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide is COc1cc(S(=O)(=O)N[C@H]2Cc3ccc(cc3)OCCNC(=O)C3(CC3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](C)NC2=O)c(OC)cc1C.

What is the InChIKey of N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide?

The InChIKey is PNJDKDNVHFAIRU-LBNPDIFZSA-N. The full InChI is InChI=1S/C36H43N5O9S/c1-22-18-30(49-4)31(21-29(22)48-3)51(46,47)41-28-20-25-10-12-26(13-11-25)50-17-16-37-35(45)36(14-15-36)40-34(44)27(19-24-8-6-5-7-9-24)39-32(42)23(2)38-33(28)43/h5-13,18,21,23,27-28,41H,14-17,19-20H2,1-4H3,(H,37,45)(H,38,43)(H,39,42)(H,40,44)/t23-,27+,28-/m0/s1.

What are the key properties of N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide?

N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide has a molecular weight of 721.83 g/mol, XLogP of 1.29, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-2,5-dimethoxy-4-methylbenzenesulfonamide is sourced from PubChem (CID 138386069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).