N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide

C38H46N6O6 — CID 139599484

About N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide

N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide (PubChem CID 139599484) has the molecular formula C38H46N6O6 and a molecular weight of 682.82 g/mol. Its IUPAC name is N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide
• PubChem CID: 139599484
• Molecular Formula: C38H46N6O6
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.35
• IUPAC Name: N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide
• SMILES: CC(C)C[C@H]1COc2ccc(cc2)C[C@H](NC(=O)Cc2cccnc2)C(=O)N[C@H](C)C(=O)NC2(CC2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C38H46N6O6/c1-24(2)18-29-23-50-30-13-11-27(12-14-30)20-31(42-33(45)21-28-10-7-17-39-22-28)35(47)40-25(3)34(46)44-38(15-16-38)37(49)43-32(36(48)41-29)19-26-8-5-4-6-9-26/h4-14,17,22,24-25,29,31-32H,15-16,18-21,23H2,1-3H3,(H,40,47)(H,41,48)(H,42,45)(H,43,49)(H,44,46)/t25-,29+,31+,32-/m1/s1
• InChIKey: XQUDCIAFVLMEQC-JHOUAYSJSA-N
• XLogP: 2.16
• TPSA: 167.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	2.16
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-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide?

The IUPAC name of N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide (CID 139599484) is N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide.

What is the SMILES notation for N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide?

The canonical SMILES for N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide is CC(C)C[C@H]1COc2ccc(cc2)C[C@H](NC(=O)Cc2cccnc2)C(=O)N[C@H](C)C(=O)NC2(CC2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1.

What is the InChIKey of N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide?

The InChIKey is XQUDCIAFVLMEQC-JHOUAYSJSA-N. The full InChI is InChI=1S/C38H46N6O6/c1-24(2)18-29-23-50-30-13-11-27(12-14-30)20-31(42-33(45)21-28-10-7-17-39-22-28)35(47)40-25(3)34(46)44-38(15-16-38)37(49)43-32(36(48)41-29)19-26-8-5-4-6-9-26/h4-14,17,22,24-25,29,31-32H,15-16,18-21,23H2,1-3H3,(H,40,47)(H,41,48)(H,42,45)(H,43,49)(H,44,46)/t25-,29+,31+,32-/m1/s1.

What are the key properties of N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide?

N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide has a molecular weight of 682.82 g/mol, XLogP of 2.16, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 139599484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).