1-[(4R,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propan-2-ylurea

C24H38N4O6 — CID 54633526

About 1-[(4R,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propan-2-ylurea

1-[(4R,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propan-2-ylurea (PubChem CID 54633526) has the molecular formula C24H38N4O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[(4R,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(4R,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propan-2-ylurea
• PubChem CID: 54633526
• Molecular Formula: C24H38N4O6
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.28
• IUPAC Name: 1-[(4R,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propan-2-ylurea
• SMILES: COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H]1C
• InChI: InChI=1S/C24H38N4O6/c1-15(2)25-24(31)26-18-8-9-19-20(10-18)34-13-17(4)28(22(29)14-32-6)11-16(3)21(33-7)12-27(5)23(19)30/h8-10,15-17,21H,11-14H2,1-7H3,(H2,25,26,31)/t16-,17-,21-/m1/s1
• InChIKey: HLZNZOORYNMGAS-CBGDNZLLSA-N
• XLogP: 2.20
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(4R,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propan-2-ylurea (CID 54633526) is 1-[(4R,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(4R,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propan-2-ylurea?

The canonical SMILES for 1-[(4R,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propan-2-ylurea is COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H]1C.

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

The InChIKey is HLZNZOORYNMGAS-CBGDNZLLSA-N. The full InChI is InChI=1S/C24H38N4O6/c1-15(2)25-24(31)26-18-8-9-19-20(10-18)34-13-17(4)28(22(29)14-32-6)11-16(3)21(33-7)12-27(5)23(19)30/h8-10,15-17,21H,11-14H2,1-7H3,(H2,25,26,31)/t16-,17-,21-/m1/s1.

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

1-[(4R,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propan-2-ylurea has a molecular weight of 478.59 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propan-2-ylurea is sourced from PubChem (CID 54633526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).