N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide

C174H316N12O74 — CID 159093952

About N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide

N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide (PubChem CID 159093952) has the molecular formula C174H316N12O74 and a molecular weight of 3760.45 g/mol. Its IUPAC name is N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide
• PubChem CID: 159093952
• Molecular Formula: C174H316N12O74
• Molecular Weight: 3760.45 g/mol
• Exact Mass: 3758.13
• IUPAC Name: N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CNC(=O)C(CCCCN)NC(=O)CCCCCCCCCCCCCCC)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.CCCCCCCCCCCCCCCC(=O)NC(CCCCNC)C(=O)NCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CNC(=O)C(CCCCNC)NC(=O)CCCCCCCCCCCCCCC)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
• InChI: InChI=1S/C88H160N6O37.C86H156N6O37/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-37-57(100)93-48(35-31-33-39-89-3)80(116)91-41-50-73-60(103)67(110)83(119-50)128-76-53(44-96)123-87(71(114)64(76)107)131-79-56(47-99)124-88(72(115)65(79)108)130-78-55(46-98)121-85(69(112)62(78)105)126-74-51(42-92-81(117)49(36-32-34-40-90-4)94-58(101)38-30-28-26-24-22-20-18-16-14-12-10-8-6-2)118-82(66(109)59(74)102)127-75-52(43-95)122-86(70(113)63(75)106)129-77-54(45-97)120-84(125-73)68(111)61(77)104;1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-55(98)91-46(33-29-31-37-87)78(114)89-39-48-71-58(101)65(108)81(117-48)126-74-51(42-94)121-85(69(112)62(74)105)129-77-54(45-97)122-86(70(113)63(77)106)128-76-53(44-96)119-83(67(110)60(76)103)124-72-49(40-90-79(115)47(34-30-32-38-88)92-56(99)36-28-26-24-22-20-18-16-14-12-10-8-6-4-2)116-80(64(107)57(72)100)125-73-50(41-93)120-84(68(111)61(73)104)127-75-52(43-95)118-82(123-71)66(109)59(75)102/h48-56,59-79,82-90,95-99,102-115H,5-47H2,1-4H3,(H,91,116)(H,92,117)(H,93,100)(H,94,101);46-54,57-77,80-86,93-97,100-113H,3-45,87-88H2,1-2H3,(H,89,114)(H,90,115)(H,91,98)(H,92,99)
• InChIKey: KCKQIFVSSIBBQU-UHFFFAOYSA-N
• XLogP: -9.06
• TPSA: 1336.08 Ų
• H-Bond Donors: 50
• H-Bond Acceptors: 78
• Rotatable Bonds: 100
• Heavy Atoms: 260
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3760.45
LogP ≤ 5	-9.06
H-Bond Donors ≤ 5	50
H-Bond Acceptors ≤ 10	78

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide?

The IUPAC name of N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide (CID 159093952) is N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide.

What is the SMILES notation for N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide?

The canonical SMILES for N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CNC(=O)C(CCCCN)NC(=O)CCCCCCCCCCCCCCC)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.CCCCCCCCCCCCCCCC(=O)NC(CCCCNC)C(=O)NCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CNC(=O)C(CCCCNC)NC(=O)CCCCCCCCCCCCCCC)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.

What is the InChIKey of N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide?

The InChIKey is KCKQIFVSSIBBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H160N6O37.C86H156N6O37/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-37-57(100)93-48(35-31-33-39-89-3)80(116)91-41-50-73-60(103)67(110)83(119-50)128-76-53(44-96)123-87(71(114)64(76)107)131-79-56(47-99)124-88(72(115)65(79)108)130-78-55(46-98)121-85(69(112)62(78)105)126-74-51(42-92-81(117)49(36-32-34-40-90-4)94-58(101)38-30-28-26-24-22-20-18-16-14-12-10-8-6-2)118-82(66(109)59(74)102)127-75-52(43-95)122-86(70(113)63(75)106)129-77-54(45-97)120-84(125-73)68(111)61(77)104;1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-55(98)91-46(33-29-31-37-87)78(114)89-39-48-71-58(101)65(108)81(117-48)126-74-51(42-94)121-85(69(112)62(74)105)129-77-54(45-97)122-86(70(113)63(77)106)128-76-53(44-96)119-83(67(110)60(76)103)124-72-49(40-90-79(115)47(34-30-32-38-88)92-56(99)36-28-26-24-22-20-18-16-14-12-10-8-6-4-2)116-80(64(107)57(72)100)125-73-50(41-93)120-84(68(111)61(73)104)127-75-52(43-95)118-82(123-71)66(109)59(75)102/h48-56,59-79,82-90,95-99,102-115H,5-47H2,1-4H3,(H,91,116)(H,92,117)(H,93,100)(H,94,101);46-54,57-77,80-86,93-97,100-113H,3-45,87-88H2,1-2H3,(H,89,114)(H,90,115)(H,91,98)(H,92,99).

What are the key properties of N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide?

N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide has a molecular weight of 3760.45 g/mol, XLogP of -9.06, 100 rotatable bonds, 50 hydrogen bond donors, and 78 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-[[20-[[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-1-oxohexan-2-yl]hexadecanamide;N-[1-[[20-[[[2-(hexadecanoylamino)-6-(methylamino)hexanoyl]amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]-6-(methylamino)-1-oxohexan-2-yl]hexadecanamide is sourced from PubChem (CID 159093952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).