(7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C33H44N4O7 — CID 155995966

About (7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 155995966) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is (7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

• Compound Name: (7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 155995966
• Molecular Formula: C33H44N4O7
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.32
• IUPAC Name: (7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOCC2CCCO2)CC(=O)N[C@@H](Cc2ccccc2)C1=O
• InChI: InChI=1S/C33H44N4O7/c1-2-3-16-37-17-20-44-29-14-8-7-13-26(29)31(39)36-27(32(40)34-15-19-42-23-25-12-9-18-43-25)22-30(38)35-28(33(37)41)21-24-10-5-4-6-11-24/h4-8,10-11,13-14,25,27-28H,2-3,9,12,15-23H2,1H3,(H,34,40)(H,35,38)(H,36,39)/t25?,27-,28-/m0/s1
• InChIKey: LDNZBPUMHIOOGL-UXXOXOCRSA-N
• XLogP: 2.24
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
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,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The IUPAC name of (7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 155995966) is (7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

What is the SMILES notation for (7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The canonical SMILES for (7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOCC2CCCO2)CC(=O)N[C@@H](Cc2ccccc2)C1=O.

What is the InChIKey of (7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The InChIKey is LDNZBPUMHIOOGL-UXXOXOCRSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-2-3-16-37-17-20-44-29-14-8-7-13-26(29)31(39)36-27(32(40)34-15-19-42-23-25-12-9-18-43-25)22-30(38)35-28(33(37)41)21-24-10-5-4-6-11-24/h4-8,10-11,13-14,25,27-28H,2-3,9,12,15-23H2,1H3,(H,34,40)(H,35,38)(H,36,39)/t25?,27-,28-/m0/s1.

What are the key properties of (7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

(7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 608.74 g/mol, XLogP of 2.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 155995966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).