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

C38H41N9O9S — CID 155787006

IUPACN-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-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)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C38H41N9O9S/c1-6-23-31(55-19(3)41-23)35(51)44-37-43-25-15-21(33(39)49)17-27(54-14-10-13-48)29(25)46(37)11-8-9-12-47-30-26(53-5)16-22(34(40)50)18-28(30)57-38(47)45-36(52)32-24(7-2)42-20(4)56-32/h8-9,15-18,48H,6-7,10-14H2,1-5H3,(H2,39,49)(H2,40,50)(H,43,44,51)/b9-8+,45-38-
InChIKeyBAVHHHNVGFUUEW-IYSADAOCSA-N
MW799.87 g/mol
LogP3.99
Rot. Bonds16

About N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-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-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155787006) has the molecular formula C38H41N9O9S and a molecular weight of 799.87 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-4-methoxy-1,3-benzothiazol-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-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
PubChem CID155787006
Molecular FormulaC38H41N9O9S
Molecular Weight799.87 g/mol
Exact Mass799.27
IUPAC NameN-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-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)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C38H41N9O9S/c1-6-23-31(55-19(3)41-23)35(51)44-37-43-25-15-21(33(39)49)17-27(54-14-10-13-48)29(25)46(37)11-8-9-12-47-30-26(53-5)16-22(34(40)50)18-28(30)57-38(47)45-36(52)32-24(7-2)42-20(4)56-32/h8-9,15-18,48H,6-7,10-14H2,1-5H3,(H2,39,49)(H2,40,50)(H,43,44,51)/b9-8+,45-38-
InChIKeyBAVHHHNVGFUUEW-IYSADAOCSA-N
XLogP3.99
TPSA258.21 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.87
LogP ≤ 53.99
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-4-methoxy-1,3-benzothiazol-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-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 155787006) is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-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-4-methoxy-1,3-benzothiazol-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-4-methoxy-1,3-benzothiazol-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)cc(OC)c2n1C/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-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is BAVHHHNVGFUUEW-IYSADAOCSA-N. The full InChI is InChI=1S/C38H41N9O9S/c1-6-23-31(55-19(3)41-23)35(51)44-37-43-25-15-21(33(39)49)17-27(54-14-10-13-48)29(25)46(37)11-8-9-12-47-30-26(53-5)16-22(34(40)50)18-28(30)57-38(47)45-36(52)32-24(7-2)42-20(4)56-32/h8-9,15-18,48H,6-7,10-14H2,1-5H3,(H2,39,49)(H2,40,50)(H,43,44,51)/b9-8+,45-38-.
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-4-methoxy-1,3-benzothiazol-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-4-methoxy-1,3-benzothiazol-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 799.87 g/mol, XLogP of 3.99, 16 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-4-methoxy-1,3-benzothiazol-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 155787006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).