1-[(4R,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]-3-propan-2-ylurea

C24H38N4O5 — CID 54633897

About 1-[(4R,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]-3-propan-2-ylurea

1-[(4R,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]-3-propan-2-ylurea (PubChem CID 54633897) has the molecular formula C24H38N4O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[(4R,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]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(4R,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]-3-propan-2-ylurea
• PubChem CID: 54633897
• Molecular Formula: C24H38N4O5
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.28
• IUPAC Name: 1-[(4R,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]-3-propan-2-ylurea
• SMILES: CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H]1C
• InChI: InChI=1S/C24H38N4O5/c1-8-22(29)28-12-16(4)21(32-7)13-27(6)23(30)19-11-18(26-24(31)25-15(2)3)9-10-20(19)33-14-17(28)5/h9-11,15-17,21H,8,12-14H2,1-7H3,(H2,25,26,31)/t16-,17-,21+/m1/s1
• InChIKey: RPMIXOPEMBQBTD-LZJOCLMNSA-N
• XLogP: 2.96
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,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]-3-propan-2-ylurea?

The IUPAC name of 1-[(4R,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]-3-propan-2-ylurea (CID 54633897) is 1-[(4R,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]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(4R,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]-3-propan-2-ylurea?

The canonical SMILES for 1-[(4R,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]-3-propan-2-ylurea is CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H]1C.

What is the InChIKey of 1-[(4R,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]-3-propan-2-ylurea?

The InChIKey is RPMIXOPEMBQBTD-LZJOCLMNSA-N. The full InChI is InChI=1S/C24H38N4O5/c1-8-22(29)28-12-16(4)21(32-7)13-27(6)23(30)19-11-18(26-24(31)25-15(2)3)9-10-20(19)33-14-17(28)5/h9-11,15-17,21H,8,12-14H2,1-7H3,(H2,25,26,31)/t16-,17-,21+/m1/s1.

What are the key properties of 1-[(4R,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]-3-propan-2-ylurea?

1-[(4R,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]-3-propan-2-ylurea has a molecular weight of 462.59 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,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]-3-propan-2-ylurea is sourced from PubChem (CID 54633897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).