(8S,11S,15S)-8-benzyl-N-(3-imidazol-1-ylpropyl)-11-methyl-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide

C32H39N7O6 — CID 133072812

About (8S,11S,15S)-8-benzyl-N-(3-imidazol-1-ylpropyl)-11-methyl-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-(3-imidazol-1-ylpropyl)-11-methyl-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 133072812) has the molecular formula C32H39N7O6 and a molecular weight of 617.71 g/mol. Its IUPAC name is (8S,11S,15S)-8-benzyl-N-(3-imidazol-1-ylpropyl)-11-methyl-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-(3-imidazol-1-ylpropyl)-11-methyl-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: 133072812
• Molecular Formula: C32H39N7O6
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.30
• IUPAC Name: (8S,11S,15S)-8-benzyl-N-(3-imidazol-1-ylpropyl)-11-methyl-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
• SMILES: C[C@@H]1NC(=O)C[C@@H](C(=O)NCCCn2ccnc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C32H39N7O6/c1-22-29(41)37-25(19-23-9-3-2-4-10-23)31(43)35-14-8-18-45-27-12-6-5-11-24(27)30(42)38-26(20-28(40)36-22)32(44)34-13-7-16-39-17-15-33-21-39/h2-6,9-12,15,17,21-22,25-26H,7-8,13-14,16,18-20H2,1H3,(H,34,44)(H,35,43)(H,36,40)(H,37,41)(H,38,42)/t22-,25-,26-/m0/s1
• InChIKey: LRISLWGDIVHAPD-HRNNMHKYSA-N
• XLogP: 0.71
• TPSA: 172.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-(3-imidazol-1-ylpropyl)-11-methyl-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-(3-imidazol-1-ylpropyl)-11-methyl-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide (CID 133072812) is (8S,11S,15S)-8-benzyl-N-(3-imidazol-1-ylpropyl)-11-methyl-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-(3-imidazol-1-ylpropyl)-11-methyl-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-(3-imidazol-1-ylpropyl)-11-methyl-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide is C[C@@H]1NC(=O)C[C@@H](C(=O)NCCCn2ccnc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (8S,11S,15S)-8-benzyl-N-(3-imidazol-1-ylpropyl)-11-methyl-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 LRISLWGDIVHAPD-HRNNMHKYSA-N. The full InChI is InChI=1S/C32H39N7O6/c1-22-29(41)37-25(19-23-9-3-2-4-10-23)31(43)35-14-8-18-45-27-12-6-5-11-24(27)30(42)38-26(20-28(40)36-22)32(44)34-13-7-16-39-17-15-33-21-39/h2-6,9-12,15,17,21-22,25-26H,7-8,13-14,16,18-20H2,1H3,(H,34,44)(H,35,43)(H,36,40)(H,37,41)(H,38,42)/t22-,25-,26-/m0/s1.

What are the key properties of (8S,11S,15S)-8-benzyl-N-(3-imidazol-1-ylpropyl)-11-methyl-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-(3-imidazol-1-ylpropyl)-11-methyl-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 617.71 g/mol, XLogP of 0.71, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,15S)-8-benzyl-N-(3-imidazol-1-ylpropyl)-11-methyl-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 133072812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).