N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide

C78H68N4O16 — CID 167320057

About N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide

N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide (PubChem CID 167320057) has the molecular formula C78H68N4O16 and a molecular weight of 1317.41 g/mol. Its IUPAC name is N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide.

Molecular Properties

• Compound Name: N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide
• PubChem CID: 167320057
• Molecular Formula: C78H68N4O16
• Molecular Weight: 1317.41 g/mol
• Exact Mass: 1316.46
• IUPAC Name: N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide
• SMILES: CN(Cc1ccccc1)C(=O)C(CO)N1C(=O)c2cc(Oc3ccc(CCO)cc3)c3c4c(Oc5ccc(CCO)cc5)cc5c6c(cc(Oc7ccc(CCO)cc7)c(c7c(Oc8ccc(CCO)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CO)C(=O)N(C)Cc1ccccc1)C5=O
• InChI: InChI=1S/C78H68N4O16/c1-79(41-49-9-5-3-6-10-49)77(93)59(43-87)81-73(89)55-37-61(95-51-21-13-45(14-22-51)29-33-83)67-69-63(97-53-25-17-47(18-26-53)31-35-85)39-57-66-58(76(92)82(75(57)91)60(44-88)78(94)80(2)42-50-11-7-4-8-12-50)40-64(98-54-27-19-48(20-28-54)32-36-86)70(72(66)69)68-62(38-56(74(81)90)65(55)71(67)68)96-52-23-15-46(16-24-52)30-34-84/h3-28,37-40,59-60,83-88H,29-36,41-44H2,1-2H3
• InChIKey: RZEUIOQZMXFKIP-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 273.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1317.41
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide?

The IUPAC name of N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide (CID 167320057) is N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide.

What is the SMILES notation for N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide?

The canonical SMILES for N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide is CN(Cc1ccccc1)C(=O)C(CO)N1C(=O)c2cc(Oc3ccc(CCO)cc3)c3c4c(Oc5ccc(CCO)cc5)cc5c6c(cc(Oc7ccc(CCO)cc7)c(c7c(Oc8ccc(CCO)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CO)C(=O)N(C)Cc1ccccc1)C5=O.

What is the InChIKey of N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide?

The InChIKey is RZEUIOQZMXFKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H68N4O16/c1-79(41-49-9-5-3-6-10-49)77(93)59(43-87)81-73(89)55-37-61(95-51-21-13-45(14-22-51)29-33-83)67-69-63(97-53-25-17-47(18-26-53)31-35-85)39-57-66-58(76(92)82(75(57)91)60(44-88)78(94)80(2)42-50-11-7-4-8-12-50)40-64(98-54-27-19-48(20-28-54)32-36-86)70(72(66)69)68-62(38-56(74(81)90)65(55)71(67)68)96-52-23-15-46(16-24-52)30-34-84/h3-28,37-40,59-60,83-88H,29-36,41-44H2,1-2H3.

What are the key properties of N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide?

N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide has a molecular weight of 1317.41 g/mol, XLogP of 10.28, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[18-[1-[benzyl(methyl)amino]-3-hydroxy-1-oxopropan-2-yl]-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-hydroxy-N-methylpropanamide is sourced from PubChem (CID 167320057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).