1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea

C60H66N6O6 — CID 102490935

IUPAC1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea
SMILESCCc1c(COc2cccc(NC(=O)N[C@@H](C)c3ccccc3)c2)c(CC)c(COc2cccc(NC(=O)N[C@@H](C)c3ccccc3)c2)c(CC)c1COc1cccc(NC(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C60H66N6O6/c1-7-52-55(37-70-49-31-19-28-46(34-49)64-58(67)61-40(4)43-22-13-10-14-23-43)53(8-2)57(39-72-51-33-21-30-48(36-51)66-60(69)63-42(6)45-26-17-12-18-27-45)54(9-3)56(52)38-71-50-32-20-29-47(35-50)65-59(68)62-41(5)44-24-15-11-16-25-44/h10-36,40-42H,7-9,37-39H2,1-6H3,(H2,61,64,67)(H2,62,65,68)(H2,63,66,69)/t40-,41-,42-/m0/s1
InChIKeyYUCJSTNCOOYWLU-BJKOEGOMSA-N
MW967.22 g/mol
LogP13.76
Rot. Bonds21

About 1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea

1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea (PubChem CID 102490935) has the molecular formula C60H66N6O6 and a molecular weight of 967.22 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea
PubChem CID102490935
Molecular FormulaC60H66N6O6
Molecular Weight967.22 g/mol
Exact Mass966.50
IUPAC Name1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea
SMILESCCc1c(COc2cccc(NC(=O)N[C@@H](C)c3ccccc3)c2)c(CC)c(COc2cccc(NC(=O)N[C@@H](C)c3ccccc3)c2)c(CC)c1COc1cccc(NC(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C60H66N6O6/c1-7-52-55(37-70-49-31-19-28-46(34-49)64-58(67)61-40(4)43-22-13-10-14-23-43)53(8-2)57(39-72-51-33-21-30-48(36-51)66-60(69)63-42(6)45-26-17-12-18-27-45)54(9-3)56(52)38-71-50-32-20-29-47(35-50)65-59(68)62-41(5)44-24-15-11-16-25-44/h10-36,40-42H,7-9,37-39H2,1-6H3,(H2,61,64,67)(H2,62,65,68)(H2,63,66,69)/t40-,41-,42-/m0/s1
InChIKeyYUCJSTNCOOYWLU-BJKOEGOMSA-N
XLogP13.76
TPSA151.08 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.22
LogP ≤ 513.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea with MolForge

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Related Compounds

[3-[1-(4-ethylphenyl)ethylcarbamoylamino]phenyl] acetate
CID 108865137
1-(3,5-dimethoxyphenyl)-3-(1-phenylethyl)urea
CID 108869391
1-(3-methoxyphenyl)-3-[(1R)-1-phenylpropyl]urea
CID 100746031
(2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 78972422
2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 54967557
1-naphthalen-2-yl-3-(1-phenylethyl)urea
CID 78400043
2-(3-ethylphenoxy)-N-[(1R)-1-[4-(phenylcarbamoylamino)phenyl]ethyl]acetamide
CID 51950842
1-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-[3-(2-methoxyethoxy)phenyl]urea
CID 87010141
N-(3-methoxyphenyl)-N'-(1-phenylethyl)propanediamide
CID 108945966
2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid
CID 61188461
1-[1-(4-tert-butylphenyl)ethyl]-3-(3-methoxyphenyl)urea
CID 133204286
1-[1-(4-sulfamoylphenyl)ethyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea
CID 56567767

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea?
The IUPAC name of 1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea (CID 102490935) is 1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea is CCc1c(COc2cccc(NC(=O)N[C@@H](C)c3ccccc3)c2)c(CC)c(COc2cccc(NC(=O)N[C@@H](C)c3ccccc3)c2)c(CC)c1COc1cccc(NC(=O)N[C@@H](C)c2ccccc2)c1.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea?
The InChIKey is YUCJSTNCOOYWLU-BJKOEGOMSA-N. The full InChI is InChI=1S/C60H66N6O6/c1-7-52-55(37-70-49-31-19-28-46(34-49)64-58(67)61-40(4)43-22-13-10-14-23-43)53(8-2)57(39-72-51-33-21-30-48(36-51)66-60(69)63-42(6)45-26-17-12-18-27-45)54(9-3)56(52)38-71-50-32-20-29-47(35-50)65-59(68)62-41(5)44-24-15-11-16-25-44/h10-36,40-42H,7-9,37-39H2,1-6H3,(H2,61,64,67)(H2,62,65,68)(H2,63,66,69)/t40-,41-,42-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea?
1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea has a molecular weight of 967.22 g/mol, XLogP of 13.76, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea is sourced from PubChem (CID 102490935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).