N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide

C24H37N3O5 — CID 54635949

About N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide

N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide (PubChem CID 54635949) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
• PubChem CID: 54635949
• Molecular Formula: C24H37N3O5
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.27
• IUPAC Name: N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
• SMILES: CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CC)[C@@H](C)CO2
• InChI: InChI=1S/C24H37N3O5/c1-7-9-22(28)25-18-10-11-20-19(12-18)24(30)26(5)14-21(31-6)16(3)13-27(23(29)8-2)17(4)15-32-20/h10-12,16-17,21H,7-9,13-15H2,1-6H3,(H,25,28)/t16-,17+,21+/m1/s1
• InChIKey: CGCJCZBVFKVEDJ-WWMYMODYSA-N
• XLogP: 3.17
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide?

The IUPAC name of N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide (CID 54635949) is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide.

What is the SMILES notation for N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide?

The canonical SMILES for N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide is CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CC)[C@@H](C)CO2.

What is the InChIKey of N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide?

The InChIKey is CGCJCZBVFKVEDJ-WWMYMODYSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-7-9-22(28)25-18-10-11-20-19(12-18)24(30)26(5)14-21(31-6)16(3)13-27(23(29)8-2)17(4)15-32-20/h10-12,16-17,21H,7-9,13-15H2,1-6H3,(H,25,28)/t16-,17+,21+/m1/s1.

What are the key properties of N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide?

N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide has a molecular weight of 447.58 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide is sourced from PubChem (CID 54635949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).