1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea

C74H84N4O6S4 — CID 132528539

IUPAC1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea
SMILESCc1ccc(NC(=O)NCCOc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2OCc2ccccc2)Sc2cc(C(C)(C)C)cc(c2OCCNC(=O)Nc2ccc(C)cc2)Sc2cc(C(C)(C)C)cc(c2OCc2ccccc2)S3)cc1
InChIInChI=1S/C74H84N4O6S4/c1-47-25-29-55(30-26-47)77-69(79)75-33-35-81-65-57-37-51(71(3,4)5)38-58(65)86-62-42-54(74(12,13)14)44-64(68(62)84-46-50-23-19-16-20-24-50)88-60-40-52(72(6,7)8)39-59(66(60)82-36-34-76-70(80)78-56-31-27-48(2)28-32-56)87-63-43-53(73(9,10)11)41-61(85-57)67(63)83-45-49-21-17-15-18-22-49/h15-32,37-44H,33-36,45-46H2,1-14H3,(H2,75,77,79)(H2,76,78,80)
InChIKeyLQQAEYIXHQZHAD-UHFFFAOYSA-N
MW1253.78 g/mol
LogP19.97
Rot. Bonds16

About 1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea

1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea (PubChem CID 132528539) has the molecular formula C74H84N4O6S4 and a molecular weight of 1253.78 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea
PubChem CID132528539
Molecular FormulaC74H84N4O6S4
Molecular Weight1253.78 g/mol
Exact Mass1252.53
IUPAC Name1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea
SMILESCc1ccc(NC(=O)NCCOc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2OCc2ccccc2)Sc2cc(C(C)(C)C)cc(c2OCCNC(=O)Nc2ccc(C)cc2)Sc2cc(C(C)(C)C)cc(c2OCc2ccccc2)S3)cc1
InChIInChI=1S/C74H84N4O6S4/c1-47-25-29-55(30-26-47)77-69(79)75-33-35-81-65-57-37-51(71(3,4)5)38-58(65)86-62-42-54(74(12,13)14)44-64(68(62)84-46-50-23-19-16-20-24-50)88-60-40-52(72(6,7)8)39-59(66(60)82-36-34-76-70(80)78-56-31-27-48(2)28-32-56)87-63-43-53(73(9,10)11)41-61(85-57)67(63)83-45-49-21-17-15-18-22-49/h15-32,37-44H,33-36,45-46H2,1-14H3,(H2,75,77,79)(H2,76,78,80)
InChIKeyLQQAEYIXHQZHAD-UHFFFAOYSA-N
XLogP19.97
TPSA119.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.78
LogP ≤ 519.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea with MolForge

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Related Compounds

1-(2-phenoxyethyl)-3-(4-phenylmethoxyphenyl)urea
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1-(4-fluorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
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CID 56923115
1-(4-methylphenyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974475
1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112972756
1-(4-tert-butylphenyl)-3-(3-phenylpropyl)urea
CID 108884934
1-[2-(4-methoxyphenoxy)ethyl]-3-(4-methylphenyl)urea
CID 51244378
1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea
CID 108883554
1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972107
1-(3,5-dimethylphenyl)-3-[2-(2-fluorophenoxy)ethyl]urea
CID 112970237
1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112973376

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea (CID 132528539) is 1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea is Cc1ccc(NC(=O)NCCOc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2OCc2ccccc2)Sc2cc(C(C)(C)C)cc(c2OCCNC(=O)Nc2ccc(C)cc2)Sc2cc(C(C)(C)C)cc(c2OCc2ccccc2)S3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea?
The InChIKey is LQQAEYIXHQZHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H84N4O6S4/c1-47-25-29-55(30-26-47)77-69(79)75-33-35-81-65-57-37-51(71(3,4)5)38-58(65)86-62-42-54(74(12,13)14)44-64(68(62)84-46-50-23-19-16-20-24-50)88-60-40-52(72(6,7)8)39-59(66(60)82-36-34-76-70(80)78-56-31-27-48(2)28-32-56)87-63-43-53(73(9,10)11)41-61(85-57)67(63)83-45-49-21-17-15-18-22-49/h15-32,37-44H,33-36,45-46H2,1-14H3,(H2,75,77,79)(H2,76,78,80).
What are the key properties of 1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea?
1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea has a molecular weight of 1253.78 g/mol, XLogP of 19.97, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea is sourced from PubChem (CID 132528539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).