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]-3-chloro-5-methoxybenzamide

C35H38ClN5O7 — CID 137342120

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]-3-chloro-5-methoxybenzamide

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]-3-chloro-5-methoxybenzamide (PubChem CID 137342120) has the molecular formula C35H38ClN5O7 and a molecular weight of 676.17 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]-3-chloro-5-methoxybenzamide.

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]-3-chloro-5-methoxybenzamide
• PubChem CID: 137342120
• Molecular Formula: C35H38ClN5O7
• Molecular Weight: 676.17 g/mol
• Exact Mass: 675.25
• 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]-3-chloro-5-methoxybenzamide
• SMILES: COc1cc(Cl)cc(C(=O)N[C@H]2Cc3ccc(cc3)OCCNC(=O)C3(CC3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](C)NC2=O)c1
• InChI: InChI=1S/C35H38ClN5O7/c1-21-30(42)39-29(16-22-6-4-3-5-7-22)33(45)41-35(12-13-35)34(46)37-14-15-48-26-10-8-23(9-11-26)17-28(32(44)38-21)40-31(43)24-18-25(36)20-27(19-24)47-2/h3-11,18-21,28-29H,12-17H2,1-2H3,(H,37,46)(H,38,44)(H,39,42)(H,40,43)(H,41,45)/t21-,28-,29+/m0/s1
• InChIKey: MPNSESYPRMMNGI-DUPMHHLHSA-N
• XLogP: 2.08
• TPSA: 163.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.17
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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]-3-chloro-5-methoxybenzamide?

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]-3-chloro-5-methoxybenzamide (CID 137342120) 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]-3-chloro-5-methoxybenzamide.

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]-3-chloro-5-methoxybenzamide?

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]-3-chloro-5-methoxybenzamide is COc1cc(Cl)cc(C(=O)N[C@H]2Cc3ccc(cc3)OCCNC(=O)C3(CC3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](C)NC2=O)c1.

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]-3-chloro-5-methoxybenzamide?

The InChIKey is MPNSESYPRMMNGI-DUPMHHLHSA-N. The full InChI is InChI=1S/C35H38ClN5O7/c1-21-30(42)39-29(16-22-6-4-3-5-7-22)33(45)41-35(12-13-35)34(46)37-14-15-48-26-10-8-23(9-11-26)17-28(32(44)38-21)40-31(43)24-18-25(36)20-27(19-24)47-2/h3-11,18-21,28-29H,12-17H2,1-2H3,(H,37,46)(H,38,44)(H,39,42)(H,40,43)(H,41,45)/t21-,28-,29+/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]-3-chloro-5-methoxybenzamide?

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]-3-chloro-5-methoxybenzamide has a molecular weight of 676.17 g/mol, XLogP of 2.08, 5 rotatable bonds, 5 hydrogen bond donors, and 7 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]-3-chloro-5-methoxybenzamide is sourced from PubChem (CID 137342120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).