N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide

C31H40N4O5 — CID 54631463

About N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide

N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide (PubChem CID 54631463) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
• PubChem CID: 54631463
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-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(Cc1cc(-c3ccccc3)on1)C[C@@H](C)[C@H](OC)CN(C)C2=O
• InChI: InChI=1S/C31H40N4O5/c1-6-10-30(36)32-24-13-14-26-28(15-24)39-20-22(3)35(17-21(2)29(38-5)19-34(4)31(26)37)18-25-16-27(40-33-25)23-11-8-7-9-12-23/h7-9,11-16,21-22,29H,6,10,17-20H2,1-5H3,(H,32,36)/t21-,22-,29-/m1/s1
• InChIKey: PSLHRRXQPKXPKM-IEOSBIPESA-N
• XLogP: 5.09
• TPSA: 97.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?

The IUPAC name of N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide (CID 54631463) is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-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,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?

The canonical SMILES for N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-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(Cc1cc(-c3ccccc3)on1)C[C@@H](C)[C@H](OC)CN(C)C2=O.

What is the InChIKey of N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?

The InChIKey is PSLHRRXQPKXPKM-IEOSBIPESA-N. The full InChI is InChI=1S/C31H40N4O5/c1-6-10-30(36)32-24-13-14-26-28(15-24)39-20-22(3)35(17-21(2)29(38-5)19-34(4)31(26)37)18-25-16-27(40-33-25)23-11-8-7-9-12-23/h7-9,11-16,21-22,29H,6,10,17-20H2,1-5H3,(H,32,36)/t21-,22-,29-/m1/s1.

What are the key properties of N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?

N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide has a molecular weight of 548.68 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide is sourced from PubChem (CID 54631463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).