N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol

C70H92N6O9 — CID 139090741

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1nc3ccccc3[nH]1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1nc3ccccc3[nH]1)C2.CCO.CCO.CCO
InChIInChI=1S/C64H74N6O6.3C2H6O/c1-61(2,3)45-25-37-21-41-29-47(63(7,8)9)31-43(59(41)75-35-55(71)65-33-53-67-49-17-13-14-18-50(49)68-53)23-39-27-46(62(4,5)6)28-40(58(39)74)24-44-32-48(64(10,11)12)30-42(22-38(26-45)57(37)73)60(44)76-36-56(72)66-34-54-69-51-19-15-16-20-52(51)70-54;3*1-2-3/h13-20,25-32,73-74H,21-24,33-36H2,1-12H3,(H,65,71)(H,66,72)(H,67,68)(H,69,70);3*3H,2H2,1H3
InChIKeyIDBZOSRLRCWOHM-UHFFFAOYSA-N
MW1161.54 g/mol
LogP12.10
Rot. Bonds10

About N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol

N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol (PubChem CID 139090741) has the molecular formula C70H92N6O9 and a molecular weight of 1161.54 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol
PubChem CID139090741
Molecular FormulaC70H92N6O9
Molecular Weight1161.54 g/mol
Exact Mass1160.69
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1nc3ccccc3[nH]1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1nc3ccccc3[nH]1)C2.CCO.CCO.CCO
InChIInChI=1S/C64H74N6O6.3C2H6O/c1-61(2,3)45-25-37-21-41-29-47(63(7,8)9)31-43(59(41)75-35-55(71)65-33-53-67-49-17-13-14-18-50(49)68-53)23-39-27-46(62(4,5)6)28-40(58(39)74)24-44-32-48(64(10,11)12)30-42(22-38(26-45)57(37)73)60(44)76-36-56(72)66-34-54-69-51-19-15-16-20-52(51)70-54;3*1-2-3/h13-20,25-32,73-74H,21-24,33-36H2,1-12H3,(H,65,71)(H,66,72)(H,67,68)(H,69,70);3*3H,2H2,1H3
InChIKeyIDBZOSRLRCWOHM-UHFFFAOYSA-N
XLogP12.10
TPSA235.17 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001161.54
LogP ≤ 512.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol with MolForge

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)acetamide
CID 698993
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,6-dimethylphenoxy)acetamide
CID 718555
(2S)-N-[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethyl-2-(2-phenoxypropanoylamino)butanamide
CID 44335353
N-(2-benzimidazol-2-ylethyl)-2-[2-(tert-butyl)-5-methylphenoxy]acetamide
CID 1591666
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 17528744
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[1-(hydroxymethyl)naphthalen-2-yl]oxyacetamide
CID 90655104
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 707834
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 1036467
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-tert-butylphenoxy)acetamide
CID 1042635
N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2-methyl-4-quinolinyl)-2-(4-morpholinylmethyl)phenoxy]acetamide
CID 29152816
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-benzylphenoxy)acetamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-benzylphenoxy)acetamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-cyanophenoxy)acetamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide
CID 160117504
N-[2-(1H-Benzoimidazol-2-yl)-ethyl]-2-(biphenyl-4-yloxy)-acetamide
CID 1115160

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol (CID 139090741) is N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1nc3ccccc3[nH]1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCc1nc3ccccc3[nH]1)C2.CCO.CCO.CCO.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol?
The InChIKey is IDBZOSRLRCWOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H74N6O6.3C2H6O/c1-61(2,3)45-25-37-21-41-29-47(63(7,8)9)31-43(59(41)75-35-55(71)65-33-53-67-49-17-13-14-18-50(49)68-53)23-39-27-46(62(4,5)6)28-40(58(39)74)24-44-32-48(64(10,11)12)30-42(22-38(26-45)57(37)73)60(44)76-36-56(72)66-34-54-69-51-19-15-16-20-52(51)70-54;3*1-2-3/h13-20,25-32,73-74H,21-24,33-36H2,1-12H3,(H,65,71)(H,66,72)(H,67,68)(H,69,70);3*3H,2H2,1H3.
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol?
N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol has a molecular weight of 1161.54 g/mol, XLogP of 12.10, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-[[27-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-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]acetamide;ethanol is sourced from PubChem (CID 139090741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).