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

C₃₆H₃₇N₉O₉S — CID 155787022

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

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide (PubChem CID 155787022) has the molecular formula C₃₆H₃₇N₉O₉S and a molecular weight of 771.81 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide
• PubChem CID: 155787022
• Molecular Formula: C₃₆H₃₇N₉O₉S
• Molecular Weight: 771.81 g/mol
• Exact Mass: 771.24
• IUPAC Name: N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide
• SMILES: CCc1ncoc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2ocnc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
• InChI: InChI=1S/C36H37N9O9S/c1-4-21-29(53-17-39-21)33(49)42-35-41-23-13-19(31(37)47)15-25(52-12-8-11-46)27(23)44(35)9-6-7-10-45-28-24(51-3)14-20(32(38)48)16-26(28)55-36(45)43-34(50)30-22(5-2)40-18-54-30/h6-7,13-18,46H,4-5,8-12H2,1-3H3,(H2,37,47)(H2,38,48)(H,41,42,49)/b7-6+,43-36-
• InChIKey: ACARMKDCHYCTQG-BGPKLBSVSA-N
• XLogP: 3.37
• TPSA: 258.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.81
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide (CID 155787022) is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide is CCc1ncoc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2ocnc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.

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

The InChIKey is ACARMKDCHYCTQG-BGPKLBSVSA-N. The full InChI is InChI=1S/C36H37N9O9S/c1-4-21-29(53-17-39-21)33(49)42-35-41-23-13-19(31(37)47)15-25(52-12-8-11-46)27(23)44(35)9-6-7-10-45-28-24(51-3)14-20(32(38)48)16-26(28)55-36(45)43-34(50)30-22(5-2)40-18-54-30/h6-7,13-18,46H,4-5,8-12H2,1-3H3,(H2,37,47)(H2,38,48)(H,41,42,49)/b7-6+,43-36-.

What are the key properties of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide?

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide has a molecular weight of 771.81 g/mol, XLogP of 3.37, 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-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155787022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155787022 — identifiers, structure, computed properties (public domain)

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