2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide

C52H56N2O10 — CID 155805872

IUPAC2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide
SMILESCc1cc2c(C(C)C)c(O)c(O)c(C(=O)C(=O)Nc3ccc(C(C)(C)C)cc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C(=O)C(=O)Nc3ccc(C(C)(C)C)cc3)c2c1O
InChIInChI=1S/C52H56N2O10/c1-23(2)33-31-21-25(5)35(41(55)37(31)39(45(59)43(33)57)47(61)49(63)53-29-17-13-27(14-18-29)51(7,8)9)36-26(6)22-32-34(24(3)4)44(58)46(60)40(38(32)42(36)56)48(62)50(64)54-30-19-15-28(16-20-30)52(10,11)12/h13-24,55-60H,1-12H3,(H,53,63)(H,54,64)
InChIKeyDJBXXAAOPTZUIN-UHFFFAOYSA-N
MW869.02 g/mol
LogP11.00
Rot. Bonds9

About 2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide

2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide (PubChem CID 155805872) has the molecular formula C52H56N2O10 and a molecular weight of 869.02 g/mol. Its IUPAC name is 2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide
PubChem CID155805872
Molecular FormulaC52H56N2O10
Molecular Weight869.02 g/mol
Exact Mass868.39
IUPAC Name2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide
SMILESCc1cc2c(C(C)C)c(O)c(O)c(C(=O)C(=O)Nc3ccc(C(C)(C)C)cc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C(=O)C(=O)Nc3ccc(C(C)(C)C)cc3)c2c1O
InChIInChI=1S/C52H56N2O10/c1-23(2)33-31-21-25(5)35(41(55)37(31)39(45(59)43(33)57)47(61)49(63)53-29-17-13-27(14-18-29)51(7,8)9)36-26(6)22-32-34(24(3)4)44(58)46(60)40(38(32)42(36)56)48(62)50(64)54-30-19-15-28(16-20-30)52(10,11)12/h13-24,55-60H,1-12H3,(H,53,63)(H,54,64)
InChIKeyDJBXXAAOPTZUIN-UHFFFAOYSA-N
XLogP11.00
TPSA213.72 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.02
LogP ≤ 511.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide?
The IUPAC name of 2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide (CID 155805872) is 2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide is Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)C(=O)Nc3ccc(C(C)(C)C)cc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C(=O)C(=O)Nc3ccc(C(C)(C)C)cc3)c2c1O.
What is the InChIKey of 2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide?
The InChIKey is DJBXXAAOPTZUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N2O10/c1-23(2)33-31-21-25(5)35(41(55)37(31)39(45(59)43(33)57)47(61)49(63)53-29-17-13-27(14-18-29)51(7,8)9)36-26(6)22-32-34(24(3)4)44(58)46(60)40(38(32)42(36)56)48(62)50(64)54-30-19-15-28(16-20-30)52(10,11)12/h13-24,55-60H,1-12H3,(H,53,63)(H,54,64).
What are the key properties of 2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide?
2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide has a molecular weight of 869.02 g/mol, XLogP of 11.00, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[8-[2-(4-tert-butylanilino)-2-oxoacetyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]-N-(4-tert-butylphenyl)-2-oxoacetamide is sourced from PubChem (CID 155805872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).