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]thiourea

C52H64F6N14O15S — CID 87929054

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]thiourea

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]thiourea (PubChem CID 87929054) has the molecular formula C52H64F6N14O15S and a molecular weight of 1271.22 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]thiourea.

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]thiourea
• PubChem CID: 87929054
• Molecular Formula: C52H64F6N14O15S
• Molecular Weight: 1271.22 g/mol
• Exact Mass: 1270.43
• 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]thiourea
• 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(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)NC1=O
• InChI: InChI=1S/C52H64F6N14O15S/c1-2-25(21-6-4-3-5-7-21)34-44(84)65-27(11-20-8-9-31(75)26(10-20)68-50(88)64-24-13-22(51(53,54)55)12-23(14-24)52(56,57)58)43(83)70-35(37(77)28-15-62-48(59)67-28)46(86)71-36(45(85)66-29(18-73)42(82)61-17-33(76)69-34)38(78)30-16-63-49(60)72(30)47-41(81)40(80)39(79)32(19-74)87-47/h3-10,12-14,25,27-30,32,34-41,47,73-75,77-81H,2,11,15-19H2,1H3,(H2,60,63)(H,61,82)(H,65,84)(H,66,85)(H,69,76)(H,70,83)(H,71,86)(H3,59,62,67)(H2,64,68,88)
• InChIKey: QPFPADUBFBMCNC-UHFFFAOYSA-N
• XLogP: -4.67
• TPSA: 461.76 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.22
LogP ≤ 5	-4.67
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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]thiourea?

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]thiourea (CID 87929054) 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]thiourea.

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]thiourea?

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]thiourea 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(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)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]thiourea?

The InChIKey is QPFPADUBFBMCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64F6N14O15S/c1-2-25(21-6-4-3-5-7-21)34-44(84)65-27(11-20-8-9-31(75)26(10-20)68-50(88)64-24-13-22(51(53,54)55)12-23(14-24)52(56,57)58)43(83)70-35(37(77)28-15-62-48(59)67-28)46(86)71-36(45(85)66-29(18-73)42(82)61-17-33(76)69-34)38(78)30-16-63-49(60)72(30)47-41(81)40(80)39(79)32(19-74)87-47/h3-10,12-14,25,27-30,32,34-41,47,73-75,77-81H,2,11,15-19H2,1H3,(H2,60,63)(H,61,82)(H,65,84)(H,66,85)(H,69,76)(H,70,83)(H,71,86)(H3,59,62,67)(H2,64,68,88).

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]thiourea?

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]thiourea has a molecular weight of 1271.22 g/mol, XLogP of -4.67, 14 rotatable bonds, 19 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]thiourea is sourced from PubChem (CID 87929054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).