1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea

C35H42N4O4 — CID 46903829

IUPAC1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)N[C@H](C)c2ccccc2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O
InChIInChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24+,25+,31-/m0/s1
InChIKeyWVFRUYXRTWIHMU-UMDYSXRGSA-N
MW582.75 g/mol
LogP5.61
Rot. Bonds6

About 1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea

1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea (PubChem CID 46903829) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is 1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea
PubChem CID46903829
Molecular FormulaC35H42N4O4
Molecular Weight582.75 g/mol
Exact Mass582.32
IUPAC Name1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)N[C@H](C)c2ccccc2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O
InChIInChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24+,25+,31-/m0/s1
InChIKeyWVFRUYXRTWIHMU-UMDYSXRGSA-N
XLogP5.61
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea (CID 46903829) is 1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)N[C@H](C)c2ccccc2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O.
What is the InChIKey of 1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea?
The InChIKey is WVFRUYXRTWIHMU-UMDYSXRGSA-N. The full InChI is InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24+,25+,31-/m0/s1.
What are the key properties of 1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea?
1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea has a molecular weight of 582.75 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(10R,11S)-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-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 46903829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).