5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide

C45H61N5O10S — CID 25085754

IUPAC5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide
SMILESCC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(C(=O)Nc3cccnc3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C
InChIInChI=1S/C45H61N5O10S/c1-11-34-45(8)38-27(4)35(47-19-20-50(38)43(55)60-45)25(2)23-44(7,56-21-13-15-31-16-17-33(61-31)40(53)48-30-14-12-18-46-24-30)39(28(5)36(51)29(6)41(54)58-34)59-42-37(52)32(49(9)10)22-26(3)57-42/h12,14,16-18,24-29,32,34,37-39,42,52H,11,19-23H2,1-10H3,(H,48,53)/t25-,26-,27-,28+,29-,32+,34+,37-,38-,39-,42+,44+,45-/m1/s1
InChIKeyJMNXTXLLQPNCQJ-HYQHULAESA-N
MW864.07 g/mol
LogP5.21
Rot. Bonds8

About 5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide

5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide (PubChem CID 25085754) has the molecular formula C45H61N5O10S and a molecular weight of 864.07 g/mol. Its IUPAC name is 5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide
PubChem CID25085754
Molecular FormulaC45H61N5O10S
Molecular Weight864.07 g/mol
Exact Mass863.41
IUPAC Name5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide
SMILESCC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(C(=O)Nc3cccnc3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C
InChIInChI=1S/C45H61N5O10S/c1-11-34-45(8)38-27(4)35(47-19-20-50(38)43(55)60-45)25(2)23-44(7,56-21-13-15-31-16-17-33(61-31)40(53)48-30-14-12-18-46-24-30)39(28(5)36(51)29(6)41(54)58-34)59-42-37(52)32(49(9)10)22-26(3)57-42/h12,14,16-18,24-29,32,34,37-39,42,52H,11,19-23H2,1-10H3,(H,48,53)/t25-,26-,27-,28+,29-,32+,34+,37-,38-,39-,42+,44+,45-/m1/s1
InChIKeyJMNXTXLLQPNCQJ-HYQHULAESA-N
XLogP5.21
TPSA178.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.07
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide
CID 10010775
5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-[4-(thiadiazol-5-yl)phenyl]thiophene-2-carboxamide
CID 10153811
isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]thiophen-2-yl]ethanimidate
CID 10175907
1-[5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]prop-1-ynyl]thiophen-2-yl]-3-pyridin-4-ylurea
CID 10463309
(2R,4S,5R,6R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 25091611
(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-4-(3-quinolin-6-ylprop-2-ynoxy)-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 25077615
(2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 23327190
(2R,4S,5R,6R,8R,11R,12S,19R,20R)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 10212921
(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 11765914
(2R,4S,5S,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,12,19-pentamethyl-8-prop-2-enyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 135853113
(2R,4R,5S,6R,8R,11R,12S,19R,20S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 135817943
(1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23375844

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide?
The IUPAC name of 5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide (CID 25085754) is 5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for 5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(C(=O)Nc3cccnc3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C.
What is the InChIKey of 5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide?
The InChIKey is JMNXTXLLQPNCQJ-HYQHULAESA-N. The full InChI is InChI=1S/C45H61N5O10S/c1-11-34-45(8)38-27(4)35(47-19-20-50(38)43(55)60-45)25(2)23-44(7,56-21-13-15-31-16-17-33(61-31)40(53)48-30-14-12-18-46-24-30)39(28(5)36(51)29(6)41(54)58-34)59-42-37(52)32(49(9)10)22-26(3)57-42/h12,14,16-18,24-29,32,34,37-39,42,52H,11,19-23H2,1-10H3,(H,48,53)/t25-,26-,27-,28+,29-,32+,34+,37-,38-,39-,42+,44+,45-/m1/s1.
What are the key properties of 5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide?
5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide has a molecular weight of 864.07 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 25085754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).