N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

C36H38N10O8S — CID 155786952

IUPACN-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
SMILESCCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C36H38N10O8S/c1-5-22-28(53-18(3)40-22)33(50)43-35-42-24-14-20(30(37)48)15-25(52-13-9-12-47)27(24)45(35)10-7-8-11-46-32-26(16-21(17-39-32)31(38)49)55-36(46)44-34(51)29-23(6-2)41-19(4)54-29/h7-8,14-17,47H,5-6,9-13H2,1-4H3,(H2,37,48)(H2,38,49)(H,42,43,50)/b8-7+,44-36-
InChIKeyDQQYLURSYAEXGS-ARBMNXOXSA-N
MW770.83 g/mol
LogP3.37
Rot. Bonds15

About N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155786952) has the molecular formula C36H38N10O8S and a molecular weight of 770.83 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
PubChem CID155786952
Molecular FormulaC36H38N10O8S
Molecular Weight770.83 g/mol
Exact Mass770.26
IUPAC NameN-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
SMILESCCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C36H38N10O8S/c1-5-22-28(53-18(3)40-22)33(50)43-35-42-24-14-20(30(37)48)15-25(52-13-9-12-47)27(24)45(35)10-7-8-11-46-32-26(16-21(17-39-32)31(38)49)55-36(46)44-34(51)29-23(6-2)41-19(4)54-29/h7-8,14-17,47H,5-6,9-13H2,1-4H3,(H2,37,48)(H2,38,49)(H,42,43,50)/b8-7+,44-36-
InChIKeyDQQYLURSYAEXGS-ARBMNXOXSA-N
XLogP3.37
TPSA261.87 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.83
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 155786952) is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.
What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is DQQYLURSYAEXGS-ARBMNXOXSA-N. The full InChI is InChI=1S/C36H38N10O8S/c1-5-22-28(53-18(3)40-22)33(50)43-35-42-24-14-20(30(37)48)15-25(52-13-9-12-47)27(24)45(35)10-7-8-11-46-32-26(16-21(17-39-32)31(38)49)55-36(46)44-34(51)29-23(6-2)41-19(4)54-29/h7-8,14-17,47H,5-6,9-13H2,1-4H3,(H2,37,48)(H2,38,49)(H,42,43,50)/b8-7+,44-36-.
What are the key properties of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?
N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 770.83 g/mol, XLogP of 3.37, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155786952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).