1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea

C32H44N4O4 — CID 71760536

About 1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea

1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea (PubChem CID 71760536) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is 1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea
• PubChem CID: 71760536
• Molecular Formula: C32H44N4O4
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.34
• IUPAC Name: 1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea
• SMILES: CC(C)[C@@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22-,23-,28+/m1/s1
• InChIKey: BIOSPGAGQAHCPR-IZXSZHORSA-N
• XLogP: 4.89
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea?

The IUPAC name of 1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea (CID 71760536) is 1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea.

What is the SMILES notation for 1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea?

The canonical SMILES for 1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea is CC(C)[C@@H](C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C.

What is the InChIKey of 1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea?

The InChIKey is BIOSPGAGQAHCPR-IZXSZHORSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22-,23-,28+/m1/s1.

What are the key properties of 1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea?

1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea has a molecular weight of 548.73 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 71760536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).