(3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C34H52N4O8 — CID 91450396

About (3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 91450396) has the molecular formula C34H52N4O8 and a molecular weight of 644.81 g/mol. Its IUPAC name is (3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 91450396
• Molecular Formula: C34H52N4O8
• Molecular Weight: 644.81 g/mol
• Exact Mass: 644.38
• IUPAC Name: (3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CCC1(C)NC(=O)[C@H](CCCCCC(=O)C(C)OCOCCOC)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C34H52N4O8/c1-6-34(4)33(43)36-27(20-25-13-9-7-10-14-25)32(42)38-21-23(2)19-28(38)31(41)35-26(30(40)37-34)15-11-8-12-16-29(39)24(3)46-22-45-18-17-44-5/h7,9-10,13-14,23-24,26-28H,6,8,11-12,15-22H2,1-5H3,(H,35,41)(H,36,43)(H,37,40)/t23-,24?,26-,27-,28+,34?/m0/s1
• InChIKey: PZLJLDIDMFSGHD-GLAOLRTISA-N
• XLogP: 2.28
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.81
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 91450396) is (3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CCC1(C)NC(=O)[C@H](CCCCCC(=O)C(C)OCOCCOC)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is PZLJLDIDMFSGHD-GLAOLRTISA-N. The full InChI is InChI=1S/C34H52N4O8/c1-6-34(4)33(43)36-27(20-25-13-9-7-10-14-25)32(42)38-21-23(2)19-28(38)31(41)35-26(30(40)37-34)15-11-8-12-16-29(39)24(3)46-22-45-18-17-44-5/h7,9-10,13-14,23-24,26-28H,6,8,11-12,15-22H2,1-5H3,(H,35,41)(H,36,43)(H,37,40)/t23-,24?,26-,27-,28+,34?/m0/s1.

What are the key properties of (3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 644.81 g/mol, XLogP of 2.28, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R,14S)-3-benzyl-6-ethyl-9-[7-(2-methoxyethoxymethoxy)-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 91450396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).