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

C64H70N6O6S2 — CID 56971047

About 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

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 (PubChem CID 56971047) has the molecular formula C64H70N6O6S2 and a molecular weight of 1083.43 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 56971047
• Molecular Formula: C64H70N6O6S2
• Molecular Weight: 1083.43 g/mol
• Exact Mass: 1082.48
• IUPAC Name: 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
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1nnc(-c3ccccc3)s1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1nnc(-c3ccccc3)s1)C2
• InChI: InChI=1S/C64H70N6O6S2/c1-61(2,3)47-27-39-23-43-31-49(63(7,8)9)33-45(55(43)75-35-51(71)65-59-69-67-57(77-59)37-19-15-13-16-20-37)25-41-29-48(62(4,5)6)30-42(54(41)74)26-46-34-50(64(10,11)12)32-44(24-40(28-47)53(39)73)56(46)76-36-52(72)66-60-70-68-58(78-60)38-21-17-14-18-22-38/h13-22,27-34,73-74H,23-26,35-36H2,1-12H3,(H,65,69,71)(H,66,70,72)
• InChIKey: VUUSRGJZYJUFFC-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 168.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.43
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1nnc(-c3ccccc3)s1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1nnc(-c3ccccc3)s1)C2.

What is the InChIKey of 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?

The InChIKey is VUUSRGJZYJUFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H70N6O6S2/c1-61(2,3)47-27-39-23-43-31-49(63(7,8)9)33-45(55(43)75-35-51(71)65-59-69-67-57(77-59)37-19-15-13-16-20-37)25-41-29-48(62(4,5)6)30-42(54(41)74)26-46-34-50(64(10,11)12)32-44(24-40(28-47)53(39)73)56(46)76-36-52(72)66-60-70-68-58(78-60)38-21-17-14-18-22-38/h13-22,27-34,73-74H,23-26,35-36H2,1-12H3,(H,65,69,71)(H,66,70,72).

What are the key properties of 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?

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 has a molecular weight of 1083.43 g/mol, XLogP of 14.04, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 56971047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).