N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide

C28H39N3O4 — CID 54635488

About N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide

N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide (PubChem CID 54635488) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
• PubChem CID: 54635488
• Molecular Formula: C28H39N3O4
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.29
• IUPAC Name: N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
• SMILES: CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O
• InChI: InChI=1S/C28H39N3O4/c1-6-10-27(32)29-23-13-14-24-25(15-23)35-19-21(3)31(17-22-11-8-7-9-12-22)16-20(2)26(34-5)18-30(4)28(24)33/h7-9,11-15,20-21,26H,6,10,16-19H2,1-5H3,(H,29,32)/t20-,21-,26+/m1/s1
• InChIKey: KMNVMWYFKSTSRQ-YPCDYVTLSA-N
• XLogP: 4.43
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?

The IUPAC name of N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide (CID 54635488) is N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide.

What is the SMILES notation for N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?

The canonical SMILES for N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide is CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O.

What is the InChIKey of N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?

The InChIKey is KMNVMWYFKSTSRQ-YPCDYVTLSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-6-10-27(32)29-23-13-14-24-25(15-23)35-19-21(3)31(17-22-11-8-7-9-12-22)16-20(2)26(34-5)18-30(4)28(24)33/h7-9,11-15,20-21,26H,6,10,16-19H2,1-5H3,(H,29,32)/t20-,21-,26+/m1/s1.

What are the key properties of N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?

N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide has a molecular weight of 481.64 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide is sourced from PubChem (CID 54635488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).