benzyl N-[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]carbamate

C50H65N13O17 — CID 22278247

About benzyl N-[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]carbamate

benzyl N-[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]carbamate (PubChem CID 22278247) has the molecular formula C50H65N13O17 and a molecular weight of 1120.14 g/mol. Its IUPAC name is benzyl N-[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]carbamate.

Molecular Properties

• Compound Name: benzyl N-[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]carbamate
• PubChem CID: 22278247
• Molecular Formula: C50H65N13O17
• Molecular Weight: 1120.14 g/mol
• Exact Mass: 1119.46
• IUPAC Name: benzyl N-[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]carbamate
• 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(=O)OCc3ccccc3)c2)NC1=O
• InChI: InChI=1S/C50H65N13O17/c1-22(25-10-6-3-7-11-25)34-44(75)56-27(15-24-12-13-31(66)26(14-24)59-50(78)79-21-23-8-4-2-5-9-23)43(74)61-35(37(68)28-16-54-48(51)58-28)46(77)62-36(45(76)57-29(19-64)42(73)53-18-33(67)60-34)38(69)30-17-55-49(52)63(30)47-41(72)40(71)39(70)32(20-65)80-47/h2-14,22,27-30,32,34-41,47,64-66,68-72H,15-21H2,1H3,(H2,52,55)(H,53,73)(H,56,75)(H,57,76)(H,59,78)(H,60,67)(H,61,74)(H,62,77)(H3,51,54,58)
• InChIKey: MUATYQSRACRWJT-UHFFFAOYSA-N
• XLogP: -7.16
• TPSA: 476.03 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.14
LogP ≤ 5	-7.16
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[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]carbamate?

The IUPAC name of benzyl N-[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]carbamate (CID 22278247) is benzyl N-[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]carbamate.

What is the SMILES notation for benzyl N-[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]carbamate?

The canonical SMILES for benzyl N-[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]carbamate 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(=O)OCc3ccccc3)c2)NC1=O.

What is the InChIKey of benzyl N-[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]carbamate?

The InChIKey is MUATYQSRACRWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65N13O17/c1-22(25-10-6-3-7-11-25)34-44(75)56-27(15-24-12-13-31(66)26(14-24)59-50(78)79-21-23-8-4-2-5-9-23)43(74)61-35(37(68)28-16-54-48(51)58-28)46(77)62-36(45(76)57-29(19-64)42(73)53-18-33(67)60-34)38(69)30-17-55-49(52)63(30)47-41(72)40(71)39(70)32(20-65)80-47/h2-14,22,27-30,32,34-41,47,64-66,68-72H,15-21H2,1H3,(H2,52,55)(H,53,73)(H,56,75)(H,57,76)(H,59,78)(H,60,67)(H,61,74)(H,62,77)(H3,51,54,58).

What are the key properties of benzyl N-[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]carbamate?

benzyl N-[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]carbamate has a molecular weight of 1120.14 g/mol, XLogP of -7.16, 14 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[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]carbamate is sourced from PubChem (CID 22278247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).