(8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide

C35H50N6O6 — CID 133075619

About (8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide

(8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide (PubChem CID 133075619) has the molecular formula C35H50N6O6 and a molecular weight of 650.82 g/mol. Its IUPAC name is (8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
• PubChem CID: 133075619
• Molecular Formula: C35H50N6O6
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.38
• IUPAC Name: (8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCCCN(C)C)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C35H50N6O6/c1-24(2)21-27-35(46)40-28(22-25-13-6-5-7-14-25)33(44)37-18-12-20-47-30-16-9-8-15-26(30)32(43)39-29(23-31(42)38-27)34(45)36-17-10-11-19-41(3)4/h5-9,13-16,24,27-29H,10-12,17-23H2,1-4H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)(H,40,46)/t27-,28-,29-/m0/s1
• InChIKey: JPGTXIIIFVLZOW-AWCRTANDSA-N
• XLogP: 1.79
• TPSA: 157.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?

The IUPAC name of (8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide (CID 133075619) is (8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide.

What is the SMILES notation for (8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?

The canonical SMILES for (8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide is CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCCCN(C)C)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?

The InChIKey is JPGTXIIIFVLZOW-AWCRTANDSA-N. The full InChI is InChI=1S/C35H50N6O6/c1-24(2)21-27-35(46)40-28(22-25-13-6-5-7-14-25)33(44)37-18-12-20-47-30-16-9-8-15-26(30)32(43)39-29(23-31(42)38-27)34(45)36-17-10-11-19-41(3)4/h5-9,13-16,24,27-29H,10-12,17-23H2,1-4H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)(H,40,46)/t27-,28-,29-/m0/s1.

What are the key properties of (8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?

(8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide has a molecular weight of 650.82 g/mol, XLogP of 1.79, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide is sourced from PubChem (CID 133075619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).