(E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide

C59H96N6O32 — CID 101453784

IUPAC(E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide
SMILESNCCCCCCNC(=O)NCCCCCCNC(=O)Nc1ccc(/C=C/C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1
InChIInChI=1S/C59H96N6O32/c60-15-5-1-2-6-16-61-58(84)62-17-7-3-4-8-18-63-59(85)65-26-12-9-25(10-13-26)11-14-33(71)64-19-27-46-34(72)40(78)52(86-27)93-47-28(20-66)88-54(42(80)36(47)74)95-49-30(22-68)90-56(44(82)38(49)76)97-51-32(24-70)91-57(45(83)39(51)77)96-50-31(23-69)89-55(43(81)37(50)75)94-48-29(21-67)87-53(92-46)41(79)35(48)73/h9-14,27-32,34-57,66-70,72-83H,1-8,15-24,60H2,(H,64,71)(H2,61,62,84)(H2,63,65,85)/b14-11+/t27-,28-,29-,30-,31-,32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1
InChIKeyCAGYFKYYLKGDBJ-LTQQTGFVSA-N
MW1401.43 g/mol
LogP-9.72
Rot. Bonds23

About (E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide

(E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide (PubChem CID 101453784) has the molecular formula C59H96N6O32 and a molecular weight of 1401.43 g/mol. Its IUPAC name is (E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide
PubChem CID101453784
Molecular FormulaC59H96N6O32
Molecular Weight1401.43 g/mol
Exact Mass1400.61
IUPAC Name(E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide
SMILESNCCCCCCNC(=O)NCCCCCCNC(=O)Nc1ccc(/C=C/C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1
InChIInChI=1S/C59H96N6O32/c60-15-5-1-2-6-16-61-58(84)62-17-7-3-4-8-18-63-59(85)65-26-12-9-25(10-13-26)11-14-33(71)64-19-27-46-34(72)40(78)52(86-27)93-47-28(20-66)88-54(42(80)36(47)74)95-49-30(22-68)90-56(44(82)38(49)76)97-51-32(24-70)91-57(45(83)39(51)77)96-50-31(23-69)89-55(43(81)37(50)75)94-48-29(21-67)87-53(92-46)41(79)35(48)73/h9-14,27-32,34-57,66-70,72-83H,1-8,15-24,60H2,(H,64,71)(H2,61,62,84)(H2,63,65,85)/b14-11+/t27-,28-,29-,30-,31-,32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1
InChIKeyCAGYFKYYLKGDBJ-LTQQTGFVSA-N
XLogP-9.72
TPSA592.05 Ų
H-Bond Donors23
H-Bond Acceptors33
Rotatable Bonds23
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.43
LogP ≤ 5-9.72
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide (CID 101453784) is (E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide is NCCCCCCNC(=O)NCCCCCCNC(=O)Nc1ccc(/C=C/C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1.
What is the InChIKey of (E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide?
The InChIKey is CAGYFKYYLKGDBJ-LTQQTGFVSA-N. The full InChI is InChI=1S/C59H96N6O32/c60-15-5-1-2-6-16-61-58(84)62-17-7-3-4-8-18-63-59(85)65-26-12-9-25(10-13-26)11-14-33(71)64-19-27-46-34(72)40(78)52(86-27)93-47-28(20-66)88-54(42(80)36(47)74)95-49-30(22-68)90-56(44(82)38(49)76)97-51-32(24-70)91-57(45(83)39(51)77)96-50-31(23-69)89-55(43(81)37(50)75)94-48-29(21-67)87-53(92-46)41(79)35(48)73/h9-14,27-32,34-57,66-70,72-83H,1-8,15-24,60H2,(H,64,71)(H2,61,62,84)(H2,63,65,85)/b14-11+/t27-,28-,29-,30-,31-,32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1.
What are the key properties of (E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide?
(E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide has a molecular weight of 1401.43 g/mol, XLogP of -9.72, 23 rotatable bonds, 23 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-(6-aminohexylcarbamoylamino)hexylcarbamoylamino]phenyl]-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 101453784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).