(7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

C36H55N5O7 — CID 146682068

About (7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

(7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (PubChem CID 146682068) has the molecular formula C36H55N5O7 and a molecular weight of 669.86 g/mol. Its IUPAC name is (7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.

Molecular Properties

• Compound Name: (7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• PubChem CID: 146682068
• Molecular Formula: C36H55N5O7
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.41
• IUPAC Name: (7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• SMILES: CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1
• InChI: InChI=1S/C36H55N5O7/c1-6-7-8-10-14-24(4)30-21-31(42)37-22-32(43)41-18-13-17-29(41)35(46)39-27(19-23(2)3)34(45)38-25(5)33(44)40-28(36(47)48-30)20-26-15-11-9-12-16-26/h9,11-12,15-16,23-25,27-30H,6-8,10,13-14,17-22H2,1-5H3,(H,37,42)(H,38,45)(H,39,46)(H,40,44)/t24-,25-,27+,28-,29-,30-/m0/s1
• InChIKey: OZCGTHWHGVYKHI-QSQOWDGDSA-N
• XLogP: 2.78
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
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 (7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

The IUPAC name of (7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 146682068) is (7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.

What is the SMILES notation for (7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

The canonical SMILES for (7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1.

What is the InChIKey of (7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

The InChIKey is OZCGTHWHGVYKHI-QSQOWDGDSA-N. The full InChI is InChI=1S/C36H55N5O7/c1-6-7-8-10-14-24(4)30-21-31(42)37-22-32(43)41-18-13-17-29(41)35(46)39-27(19-23(2)3)34(45)38-25(5)33(44)40-28(36(47)48-30)20-26-15-11-9-12-16-26/h9,11-12,15-16,23-25,27-30H,6-8,10,13-14,17-22H2,1-5H3,(H,37,42)(H,38,45)(H,39,46)(H,40,44)/t24-,25-,27+,28-,29-,30-/m0/s1.

What are the key properties of (7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

(7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone has a molecular weight of 669.86 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is sourced from PubChem (CID 146682068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).