1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea

C58H68F6N14O15S — CID 87847676

About 1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea

1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea (PubChem CID 87847676) has the molecular formula C58H68F6N14O15S and a molecular weight of 1347.32 g/mol. Its IUPAC name is 1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea.

Molecular Properties

• Compound Name: 1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea
• PubChem CID: 87847676
• Molecular Formula: C58H68F6N14O15S
• Molecular Weight: 1347.32 g/mol
• Exact Mass: 1346.46
• IUPAC Name: 1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea
• SMILES: CCC(c1ccccc1)C1NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C2CN=C(N)N2C2OC(CO)C(O)C(O)C2O)NC(=O)C(C(O)C2CN=C(N)N2)NC(=O)C(Cc2ccc(O)c(N(C(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3)c2)NC1=O
• InChI: InChI=1S/C58H68F6N14O15S/c1-2-31(26-9-5-3-6-10-26)40-50(90)71-32(15-25-13-14-37(81)35(16-25)77(30-11-7-4-8-12-30)56(94)70-29-18-27(57(59,60)61)17-28(19-29)58(62,63)64)49(89)75-41(43(83)33-20-68-54(65)73-33)52(92)76-42(51(91)72-34(23-79)48(88)67-22-39(82)74-40)44(84)36-21-69-55(66)78(36)53-47(87)46(86)45(85)38(24-80)93-53/h3-14,16-19,31-34,36,38,40-47,53,79-81,83-87H,2,15,20-24H2,1H3,(H2,66,69)(H,67,88)(H,70,94)(H,71,90)(H,72,91)(H,74,82)(H,75,89)(H,76,92)(H3,65,68,73)
• InChIKey: XDZIXUCEGYIRMV-UHFFFAOYSA-N
• XLogP: -2.95
• TPSA: 452.97 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.32
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea?

The IUPAC name of 1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea (CID 87847676) is 1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea.

What is the SMILES notation for 1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea?

The canonical SMILES for 1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea is CCC(c1ccccc1)C1NC(=O)CNC(=O)C(CO)NC(=O)C(C(O)C2CN=C(N)N2C2OC(CO)C(O)C(O)C2O)NC(=O)C(C(O)C2CN=C(N)N2)NC(=O)C(Cc2ccc(O)c(N(C(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3)c2)NC1=O.

What is the InChIKey of 1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea?

The InChIKey is XDZIXUCEGYIRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68F6N14O15S/c1-2-31(26-9-5-3-6-10-26)40-50(90)71-32(15-25-13-14-37(81)35(16-25)77(30-11-7-4-8-12-30)56(94)70-29-18-27(57(59,60)61)17-28(19-29)58(62,63)64)49(89)75-41(43(83)33-20-68-54(65)73-33)52(92)76-42(51(91)72-34(23-79)48(88)67-22-39(82)74-40)44(84)36-21-69-55(66)78(36)53-47(87)46(86)45(85)38(24-80)93-53/h3-14,16-19,31-34,36,38,40-47,53,79-81,83-87H,2,15,20-24H2,1H3,(H2,66,69)(H,67,88)(H,70,94)(H,71,90)(H,72,91)(H,74,82)(H,75,89)(H,76,92)(H3,65,68,73).

What are the key properties of 1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea?

1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea has a molecular weight of 1347.32 g/mol, XLogP of -2.95, 15 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylpropyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylthiourea is sourced from PubChem (CID 87847676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).