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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide

C95H104N22O20S4 — CID 158122089

IUPAC1-[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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)Cc3nnc(-c4ccco4)s3)ccc2n1CCOCCOCCCC(=O)CC[C@H](N)C(=O)NCCOCCOCCn1cnc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21.N[C@@H](CCC(=O)CCCOCCOCCn1cnc2cc(C(=O)Cc3nnc(-c4ccco4)s3)ccc21)C(=O)NCCOCCOCCn1cnc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21
InChIInChI=1S/C48H53N11O10S2.C47H51N11O10S2/c1-31-52-37-27-32(40(61)29-43-54-55-46(70-43)41-6-3-18-68-41)8-13-39(37)59(31)16-22-67-25-23-64-17-2-5-34(60)10-11-35(49)45(63)50-14-20-65-24-26-66-21-15-58-30-51-36-28-33(9-12-38(36)58)44(62)53-48-57-56-47(71-48)42-7-4-19-69-42;48-34(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/h3-4,6-9,12-13,18-19,27-28,30,35H,2,5,10-11,14-17,20-26,29,49H2,1H3,(H,50,63)(H,53,57,62);2-3,5-8,11-12,17-18,26-27,29-30,34H,1,4,9-10,13-16,19-25,28,48H2,(H,49,62)(H,52,56,61)/t35-;34-/m00/s1
InChIKeyFRSNYOWHYFBBQY-HLYUJPKCSA-N
MW2002.28 g/mol
LogP11.56
Rot. Bonds60

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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-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-[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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide (PubChem CID 158122089) has the molecular formula C95H104N22O20S4 and a molecular weight of 2002.28 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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide
PubChem CID158122089
Molecular FormulaC95H104N22O20S4
Molecular Weight2002.28 g/mol
Exact Mass2000.67
IUPAC Name1-[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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)Cc3nnc(-c4ccco4)s3)ccc2n1CCOCCOCCCC(=O)CC[C@H](N)C(=O)NCCOCCOCCn1cnc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21.N[C@@H](CCC(=O)CCCOCCOCCn1cnc2cc(C(=O)Cc3nnc(-c4ccco4)s3)ccc21)C(=O)NCCOCCOCCn1cnc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21
InChIInChI=1S/C48H53N11O10S2.C47H51N11O10S2/c1-31-52-37-27-32(40(61)29-43-54-55-46(70-43)41-6-3-18-68-41)8-13-39(37)59(31)16-22-67-25-23-64-17-2-5-34(60)10-11-35(49)45(63)50-14-20-65-24-26-66-21-15-58-30-51-36-28-33(9-12-38(36)58)44(62)53-48-57-56-47(71-48)42-7-4-19-69-42;48-34(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/h3-4,6-9,12-13,18-19,27-28,30,35H,2,5,10-11,14-17,20-26,29,49H2,1H3,(H,50,63)(H,53,57,62);2-3,5-8,11-12,17-18,26-27,29-30,34H,1,4,9-10,13-16,19-25,28,48H2,(H,49,62)(H,52,56,61)/t35-;34-/m00/s1
InChIKeyFRSNYOWHYFBBQY-HLYUJPKCSA-N
XLogP11.56
TPSA537.52 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds60
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002002.28
LogP ≤ 511.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide with MolForge

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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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide (CID 158122089) 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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide is Cc1nc2cc(C(=O)Cc3nnc(-c4ccco4)s3)ccc2n1CCOCCOCCCC(=O)CC[C@H](N)C(=O)NCCOCCOCCn1cnc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21.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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide?
The InChIKey is FRSNYOWHYFBBQY-HLYUJPKCSA-N. The full InChI is InChI=1S/C48H53N11O10S2.C47H51N11O10S2/c1-31-52-37-27-32(40(61)29-43-54-55-46(70-43)41-6-3-18-68-41)8-13-39(37)59(31)16-22-67-25-23-64-17-2-5-34(60)10-11-35(49)45(63)50-14-20-65-24-26-66-21-15-58-30-51-36-28-33(9-12-38(36)58)44(62)53-48-57-56-47(71-48)42-7-4-19-69-42;48-34(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/h3-4,6-9,12-13,18-19,27-28,30,35H,2,5,10-11,14-17,20-26,29,49H2,1H3,(H,50,63)(H,53,57,62);2-3,5-8,11-12,17-18,26-27,29-30,34H,1,4,9-10,13-16,19-25,28,48H2,(H,49,62)(H,52,56,61)/t35-;34-/m00/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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-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-[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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide has a molecular weight of 2002.28 g/mol, XLogP of 11.56, 60 rotatable bonds, 6 hydrogen bond donors, and 42 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-[2-[2-[2-[[(2S)-2-amino-8-[2-[2-[5-[2-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetyl]-2-methylbenzimidazol-1-yl]ethoxy]ethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 158122089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).