1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide

C67H71N17O11S3 — CID 158109088

About 1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide

1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide (PubChem CID 158109088) has the molecular formula C67H71N17O11S3 and a molecular weight of 1386.61 g/mol. Its IUPAC name is 1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide
• PubChem CID: 158109088
• Molecular Formula: C67H71N17O11S3
• Molecular Weight: 1386.61 g/mol
• Exact Mass: 1385.47
• IUPAC Name: 1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide
• SMILES: Cc1nc2cc(C(=O)Nc3nc(-c4ccncc4)cs3)ccc2n1CCCN.N[C@@H](CCC(=O)CCCOCCOCCn1cnc2cc(C(=O)Cc3nnc(-c4ccco4)s3)ccc21)C(=O)NCCOCCOCCn1cnc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21
• InChI: InChI=1S/C47H51N11O10S2.C20H20N6OS/c48-34(44(62)49-13-19-64-23-25-66-21-15-58-30-51-36-27-32(8-12-38(36)58)43(61)52-47-56-55-46(70-47)41-6-3-18-68-41)10-9-33(59)4-1-16-63-22-24-65-20-14-57-29-50-35-26-31(7-11-37(35)57)39(60)28-42-53-54-45(69-42)40-5-2-17-67-40;1-13-23-16-11-15(3-4-18(16)26(13)10-2-7-21)19(27)25-20-24-17(12-28-20)14-5-8-22-9-6-14/h2-3,5-8,11-12,17-18,26-27,29-30,34H,1,4,9-10,13-16,19-25,28,48H2,(H,49,62)(H,52,56,61);3-6,8-9,11-12H,2,7,10,21H2,1H3,(H,24,25,27)/t34-;/m0./s1
• InChIKey: FQESVBHGAWVUGQ-GXUZKUJRSA-N
• XLogP: 9.09
• TPSA: 367.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 36
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.61
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide?

The IUPAC name of 1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide (CID 158109088) is 1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide is Cc1nc2cc(C(=O)Nc3nc(-c4ccncc4)cs3)ccc2n1CCCN.N[C@@H](CCC(=O)CCCOCCOCCn1cnc2cc(C(=O)Cc3nnc(-c4ccco4)s3)ccc21)C(=O)NCCOCCOCCn1cnc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21.

What is the InChIKey of 1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide?

The InChIKey is FQESVBHGAWVUGQ-GXUZKUJRSA-N. The full InChI is InChI=1S/C47H51N11O10S2.C20H20N6OS/c48-34(44(62)49-13-19-64-23-25-66-21-15-58-30-51-36-27-32(8-12-38(36)58)43(61)52-47-56-55-46(70-47)41-6-3-18-68-41)10-9-33(59)4-1-16-63-22-24-65-20-14-57-29-50-35-26-31(7-11-37(35)57)39(60)28-42-53-54-45(69-42)40-5-2-17-67-40;1-13-23-16-11-15(3-4-18(16)26(13)10-2-7-21)19(27)25-20-24-17(12-28-20)14-5-8-22-9-6-14/h2-3,5-8,11-12,17-18,26-27,29-30,34H,1,4,9-10,13-16,19-25,28,48H2,(H,49,62)(H,52,56,61);3-6,8-9,11-12H,2,7,10,21H2,1H3,(H,24,25,27)/t34-;/m0./s1.

What are the key properties of 1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide?

1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide has a molecular weight of 1386.61 g/mol, XLogP of 9.09, 36 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]benzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide;1-(3-aminopropyl)-2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 158109088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).