1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea

C57H84N6O9 — CID 101055054

IUPAC1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea
SMILESCCCCCCNC(=O)NCC1(C(C)(C)C)Oc2cc3c4cc5c(cc4c4cc6c(cc4c3cc2O1)OC(CNC(=O)NCCCCCC)(C(C)(C)C)O6)OC(CNC(=O)NCCCCCC)(C(C)(C)C)O5
InChIInChI=1S/C57H84N6O9/c1-13-16-19-22-25-58-49(64)61-34-55(52(4,5)6)67-43-28-37-38(29-44(43)68-55)40-31-46-48(72-57(70-46,54(10,11)12)36-63-51(66)60-27-24-21-18-15-3)33-42(40)41-32-47-45(30-39(37)41)69-56(71-47,53(7,8)9)35-62-50(65)59-26-23-20-17-14-2/h28-33H,13-27,34-36H2,1-12H3,(H2,58,61,64)(H2,59,62,65)(H2,60,63,66)
InChIKeyJYIWQRPGGCBXMP-UHFFFAOYSA-N
MW997.33 g/mol
LogP12.33
Rot. Bonds21

About 1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea

1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea (PubChem CID 101055054) has the molecular formula C57H84N6O9 and a molecular weight of 997.33 g/mol. Its IUPAC name is 1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea.

Molecular Properties

Compound Name1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea
PubChem CID101055054
Molecular FormulaC57H84N6O9
Molecular Weight997.33 g/mol
Exact Mass996.63
IUPAC Name1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea
SMILESCCCCCCNC(=O)NCC1(C(C)(C)C)Oc2cc3c4cc5c(cc4c4cc6c(cc4c3cc2O1)OC(CNC(=O)NCCCCCC)(C(C)(C)C)O6)OC(CNC(=O)NCCCCCC)(C(C)(C)C)O5
InChIInChI=1S/C57H84N6O9/c1-13-16-19-22-25-58-49(64)61-34-55(52(4,5)6)67-43-28-37-38(29-44(43)68-55)40-31-46-48(72-57(70-46,54(10,11)12)36-63-51(66)60-27-24-21-18-15-3)33-42(40)41-32-47-45(30-39(37)41)69-56(71-47,53(7,8)9)35-62-50(65)59-26-23-20-17-14-2/h28-33H,13-27,34-36H2,1-12H3,(H2,58,61,64)(H2,59,62,65)(H2,60,63,66)
InChIKeyJYIWQRPGGCBXMP-UHFFFAOYSA-N
XLogP12.33
TPSA178.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.33
LogP ≤ 512.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea with MolForge

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Related Compounds

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1-methyl-3-nonylurea
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1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
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CID 115571487
1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea
CID 10555741
1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543
1-dodecyl-3-[3-[3-(dodecylcarbamoylamino)propyl-methylamino]propyl]urea
CID 101389014
1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]urea
CID 10772854
3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid
CID 115428854
1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea
CID 139845203

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea?
The IUPAC name of 1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea (CID 101055054) is 1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea.
What is the SMILES notation for 1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea?
The canonical SMILES for 1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea is CCCCCCNC(=O)NCC1(C(C)(C)C)Oc2cc3c4cc5c(cc4c4cc6c(cc4c3cc2O1)OC(CNC(=O)NCCCCCC)(C(C)(C)C)O6)OC(CNC(=O)NCCCCCC)(C(C)(C)C)O5.
What is the InChIKey of 1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea?
The InChIKey is JYIWQRPGGCBXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H84N6O9/c1-13-16-19-22-25-58-49(64)61-34-55(52(4,5)6)67-43-28-37-38(29-44(43)68-55)40-31-46-48(72-57(70-46,54(10,11)12)36-63-51(66)60-27-24-21-18-15-3)33-42(40)41-32-47-45(30-39(37)41)69-56(71-47,53(7,8)9)35-62-50(65)59-26-23-20-17-14-2/h28-33H,13-27,34-36H2,1-12H3,(H2,58,61,64)(H2,59,62,65)(H2,60,63,66).
What are the key properties of 1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea?
1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea has a molecular weight of 997.33 g/mol, XLogP of 12.33, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[[6,15,24-tritert-butyl-15,24-bis[(hexylcarbamoylamino)methyl]-5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-6-yl]methyl]urea is sourced from PubChem (CID 101055054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).