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

C48H62N6O10S2 — CID 10153811

About 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

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 (PubChem CID 10153811) has the molecular formula C48H62N6O10S2 and a molecular weight of 947.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 10153811
• Molecular Formula: C48H62N6O10S2
• Molecular Weight: 947.19 g/mol
• Exact Mass: 946.40
• IUPAC Name: 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
• SMILES: 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)Nc3ccc(-c4cnns4)cc3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
• InChI: InChI=1S/C48H62N6O10S2/c1-11-37-48(8)41-28(4)38(49-20-21-54(41)46(59)64-48)26(2)24-47(7,42(29(5)39(55)30(6)44(58)62-37)63-45-40(56)34(53(9)10)23-27(3)61-45)60-22-12-13-33-18-19-35(65-33)43(57)51-32-16-14-31(15-17-32)36-25-50-52-66-36/h14-19,25-30,34,37,40-42,45,56H,11,20-24H2,1-10H3,(H,51,57)/t26-,27-,28+,29+,30-,34+,37-,40-,41-,42-,45+,47+,48-/m1/s1
• InChIKey: SSOKJOSZVBPKLP-BZMIOCRXSA-N
• XLogP: 6.33
• TPSA: 191.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.19
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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)Nc3ccc(-c4cnns4)cc3)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,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?

The InChIKey is SSOKJOSZVBPKLP-BZMIOCRXSA-N. The full InChI is InChI=1S/C48H62N6O10S2/c1-11-37-48(8)41-28(4)38(49-20-21-54(41)46(59)64-48)26(2)24-47(7,42(29(5)39(55)30(6)44(58)62-37)63-45-40(56)34(53(9)10)23-27(3)61-45)60-22-12-13-33-18-19-35(65-33)43(57)51-32-16-14-31(15-17-32)36-25-50-52-66-36/h14-19,25-30,34,37,40-42,45,56H,11,20-24H2,1-10H3,(H,51,57)/t26-,27-,28+,29+,30-,34+,37-,40-,41-,42-,45+,47+,48-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 947.19 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 10153811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).