N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide

C62H68N8O6S2 — CID 56970819

IUPACN-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1nnc(-c3cccnc3)s1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1nnc(-c3cccnc3)s1)C2
InChIInChI=1S/C62H68N8O6S2/c1-59(2,3)45-23-37-19-41-27-47(61(7,8)9)29-43(53(41)75-33-49(71)65-57-69-67-55(77-57)35-15-13-17-63-31-35)21-39-25-46(60(4,5)6)26-40(52(39)74)22-44-30-48(62(10,11)12)28-42(20-38(24-45)51(37)73)54(44)76-34-50(72)66-58-70-68-56(78-58)36-16-14-18-64-32-36/h13-18,23-32,73-74H,19-22,33-34H2,1-12H3,(H,65,69,71)(H,66,70,72)
InChIKeyQTURPFSNCJJEDQ-UHFFFAOYSA-N
MW1085.41 g/mol
LogP12.83
Rot. Bonds10

About N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide

N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide (PubChem CID 56970819) has the molecular formula C62H68N8O6S2 and a molecular weight of 1085.41 g/mol. Its IUPAC name is N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide.

Molecular Properties

Compound NameN-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
PubChem CID56970819
Molecular FormulaC62H68N8O6S2
Molecular Weight1085.41 g/mol
Exact Mass1084.47
IUPAC NameN-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1nnc(-c3cccnc3)s1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1nnc(-c3cccnc3)s1)C2
InChIInChI=1S/C62H68N8O6S2/c1-59(2,3)45-23-37-19-41-27-47(61(7,8)9)29-43(53(41)75-33-49(71)65-57-69-67-55(77-57)35-15-13-17-63-31-35)21-39-25-46(60(4,5)6)26-40(52(39)74)22-44-30-48(62(10,11)12)28-42(20-38(24-45)51(37)73)54(44)76-34-50(72)66-58-70-68-56(78-58)36-16-14-18-64-32-36/h13-18,23-32,73-74H,19-22,33-34H2,1-12H3,(H,65,69,71)(H,66,70,72)
InChIKeyQTURPFSNCJJEDQ-UHFFFAOYSA-N
XLogP12.83
TPSA194.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.41
LogP ≤ 512.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide with MolForge

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Related Compounds

N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
CID 56971047
N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 845637
N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
CID 10748415
N-pyridin-3-yl-2-[[7,15,23-tritert-butyl-26,27-bis[2-oxo-2-(pyridin-3-ylamino)ethoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetamide
CID 101167585
4-chloro-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 66634960
2-(4-tert-butylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 27991360
N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2359813
N'-hydroxy-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)octanediamide
CID 118716313
N-(1-phenylethyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-(1-phenylethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
CID 5248080
N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethylsulfanyl)butanamide
CID 123960518
ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate
CID 10887342
terbium;2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid
CID 10374019

Frequently Asked Questions

What is the IUPAC name of N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide?
The IUPAC name of N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide (CID 56970819) is N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide.
What is the SMILES notation for N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide?
The canonical SMILES for N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1nnc(-c3cccnc3)s1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1nnc(-c3cccnc3)s1)C2.
What is the InChIKey of N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide?
The InChIKey is QTURPFSNCJJEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68N8O6S2/c1-59(2,3)45-23-37-19-41-27-47(61(7,8)9)29-43(53(41)75-33-49(71)65-57-69-67-55(77-57)35-15-13-17-63-31-35)21-39-25-46(60(4,5)6)26-40(52(39)74)22-44-30-48(62(10,11)12)28-42(20-38(24-45)51(37)73)54(44)76-34-50(72)66-58-70-68-56(78-58)36-16-14-18-64-32-36/h13-18,23-32,73-74H,19-22,33-34H2,1-12H3,(H,65,69,71)(H,66,70,72).
What are the key properties of N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide?
N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide has a molecular weight of 1085.41 g/mol, XLogP of 12.83, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide is sourced from PubChem (CID 56970819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).