2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C40H39N5O6 — CID 166136651

About 2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 166136651) has the molecular formula C40H39N5O6 and a molecular weight of 685.78 g/mol. Its IUPAC name is 2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 166136651
• Molecular Formula: C40H39N5O6
• Molecular Weight: 685.78 g/mol
• Exact Mass: 685.29
• IUPAC Name: 2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: N/C=C(\C=N\C1COC1)c1ccc2c(c1)CCCOc1cc(ccc1Cc1nc3ccc(C(=O)O)cc3n1CC1CCO1)-c1cccc(n1)OC2
• InChI: InChI=1S/C40H39N5O6/c41-19-31(20-42-32-23-48-24-32)26-6-9-30-22-51-39-5-1-4-34(44-39)27-7-8-28(37(17-27)50-13-2-3-25(30)15-26)18-38-43-35-11-10-29(40(46)47)16-36(35)45(38)21-33-12-14-49-33/h1,4-11,15-17,19-20,32-33H,2-3,12-14,18,21-24,41H2,(H,46,47)/b31-19+,42-20+
• InChIKey: LGCQMBPXVAZOPP-RAQAEFRCSA-N
• XLogP: 5.85
• TPSA: 143.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.78
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 166136651) is 2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is N/C=C(\C=N\C1COC1)c1ccc2c(c1)CCCOc1cc(ccc1Cc1nc3ccc(C(=O)O)cc3n1CC1CCO1)-c1cccc(n1)OC2.

What is the InChIKey of 2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is LGCQMBPXVAZOPP-RAQAEFRCSA-N. The full InChI is InChI=1S/C40H39N5O6/c41-19-31(20-42-32-23-48-24-32)26-6-9-30-22-51-39-5-1-4-34(44-39)27-7-8-28(37(17-27)50-13-2-3-25(30)15-26)18-38-43-35-11-10-29(40(46)47)16-36(35)45(38)21-33-12-14-49-33/h1,4-11,15-17,19-20,32-33H,2-3,12-14,18,21-24,41H2,(H,46,47)/b31-19+,42-20+.

What are the key properties of 2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 685.78 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166136651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).