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-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

C51H62F6N14O15S — CID 87195456

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-phenylethyl)-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-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea (PubChem CID 87195456) has the molecular formula C51H62F6N14O15S and a molecular weight of 1257.19 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-phenylethyl)-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-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
• PubChem CID: 87195456
• Molecular Formula: C51H62F6N14O15S
• Molecular Weight: 1257.19 g/mol
• Exact Mass: 1256.41
• 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-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
• SMILES: CC(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/C51H62F6N14O15S/c1-19(21-5-3-2-4-6-21)33-43(83)64-26(10-20-7-8-30(74)25(9-20)67-49(87)63-24-12-22(50(52,53)54)11-23(13-24)51(55,56)57)42(82)69-34(36(76)27-14-61-47(58)66-27)45(85)70-35(44(84)65-28(17-72)41(81)60-16-32(75)68-33)37(77)29-15-62-48(59)71(29)46-40(80)39(79)38(78)31(18-73)86-46/h2-9,11-13,19,26-29,31,33-40,46,72-74,76-80H,10,14-18H2,1H3,(H2,59,62)(H,60,81)(H,64,83)(H,65,84)(H,68,75)(H,69,82)(H,70,85)(H3,58,61,66)(H2,63,67,87)
• InChIKey: MXUFSIYXIHROGR-UHFFFAOYSA-N
• XLogP: -5.06
• TPSA: 461.76 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.19
LogP ≤ 5	-5.06
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-phenylethyl)-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-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea (CID 87195456) 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-phenylethyl)-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-phenylethyl)-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-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea is CC(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-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?

The InChIKey is MXUFSIYXIHROGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62F6N14O15S/c1-19(21-5-3-2-4-6-21)33-43(83)64-26(10-20-7-8-30(74)25(9-20)67-49(87)63-24-12-22(50(52,53)54)11-23(13-24)51(55,56)57)42(82)69-34(36(76)27-14-61-47(58)66-27)45(85)70-35(44(84)65-28(17-72)41(81)60-16-32(75)68-33)37(77)29-15-62-48(59)71(29)46-40(80)39(79)38(78)31(18-73)86-46/h2-9,11-13,19,26-29,31,33-40,46,72-74,76-80H,10,14-18H2,1H3,(H2,59,62)(H,60,81)(H,64,83)(H,65,84)(H,68,75)(H,69,82)(H,70,85)(H3,58,61,66)(H2,63,67,87).

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-phenylethyl)-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-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea has a molecular weight of 1257.19 g/mol, XLogP of -5.06, 13 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-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]-2-hydroxyphenyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 87195456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).