2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate

C47H46F3N9O7S3 — CID 170925438

About 2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate

2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate (PubChem CID 170925438) has the molecular formula C47H46F3N9O7S3 and a molecular weight of 1002.14 g/mol. Its IUPAC name is 2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate.

Molecular Properties

• Compound Name: 2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate
• PubChem CID: 170925438
• Molecular Formula: C47H46F3N9O7S3
• Molecular Weight: 1002.14 g/mol
• Exact Mass: 1001.26
• IUPAC Name: 2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate
• SMILES: Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(N(CCN2CCCCC2)C(=O)OCCSSCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Cc3cc(O)ccc32)nc1
• InChI: InChI=1S/C47H46F3N9O7S3/c48-47(49,50)38-24-37-40(41(51)55-38)56-44(63)59(37)26-27-4-11-39(53-25-27)58(16-15-57-13-2-1-3-14-57)45(64)65-17-19-69-68-18-12-52-43(67)54-30-5-8-36-33(23-30)42(62)66-46(36)34-9-6-31(60)21-28(34)20-29-22-32(61)7-10-35(29)46/h4-11,21-25,60-61H,1-3,12-20,26H2,(H2,51,55)(H,56,63)(H2,52,54,67)
• InChIKey: HMBBKSRRQRDFBF-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 213.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1002.14
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate?

The IUPAC name of 2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate (CID 170925438) is 2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate.

What is the SMILES notation for 2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate?

The canonical SMILES for 2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate is Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(N(CCN2CCCCC2)C(=O)OCCSSCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Cc3cc(O)ccc32)nc1.

What is the InChIKey of 2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate?

The InChIKey is HMBBKSRRQRDFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F3N9O7S3/c48-47(49,50)38-24-37-40(41(51)55-38)56-44(63)59(37)26-27-4-11-39(53-25-27)58(16-15-57-13-2-1-3-14-57)45(64)65-17-19-69-68-18-12-52-43(67)54-30-5-8-36-33(23-30)42(62)66-46(36)34-9-6-31(60)21-28(34)20-29-22-32(61)7-10-35(29)46/h4-11,21-25,60-61H,1-3,12-20,26H2,(H2,51,55)(H,56,63)(H2,52,54,67).

What are the key properties of 2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate?

2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate has a molecular weight of 1002.14 g/mol, XLogP of 7.34, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-yl)carbamothioylamino]ethyldisulfanyl]ethyl N-[5-[[4-amino-2-oxo-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)carbamate is sourced from PubChem (CID 170925438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).