tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate

C74H80F6N4O14 — CID 157218190

IUPACtert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)OC(C)(C)C)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3)cc2)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)OC(C)(C)C)Cc3ccc(O)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C44H49F3N2O8.C30H31F3N2O6/c1-6-7-8-9-10-25-55-35-22-15-32(16-23-35)42(53)56-36-20-11-30(12-21-36)28-49(29-40(51)57-43(2,3)4)41(52)31-13-18-34(19-14-31)48-39(50)26-33-17-24-37(54-5)27-38(33)44(45,46)47;1-29(2,3)41-27(38)18-35(17-19-5-12-23(36)13-6-19)28(39)20-7-10-22(11-8-20)34-26(37)15-21-9-14-24(40-4)16-25(21)30(31,32)33/h11-24,27H,6-10,25-26,28-29H2,1-5H3,(H,48,50);5-14,16,36H,15,17-18H2,1-4H3,(H,34,37)
InChIKeyASQYTSKBBPAHSM-UHFFFAOYSA-N
MW1363.46 g/mol
LogP15.03
Rot. Bonds27

About tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate

tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate (PubChem CID 157218190) has the molecular formula C74H80F6N4O14 and a molecular weight of 1363.46 g/mol. Its IUPAC name is tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate
PubChem CID157218190
Molecular FormulaC74H80F6N4O14
Molecular Weight1363.46 g/mol
Exact Mass1362.56
IUPAC Nametert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)OC(C)(C)C)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3)cc2)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)OC(C)(C)C)Cc3ccc(O)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C44H49F3N2O8.C30H31F3N2O6/c1-6-7-8-9-10-25-55-35-22-15-32(16-23-35)42(53)56-36-20-11-30(12-21-36)28-49(29-40(51)57-43(2,3)4)41(52)31-13-18-34(19-14-31)48-39(50)26-33-17-24-37(54-5)27-38(33)44(45,46)47;1-29(2,3)41-27(38)18-35(17-19-5-12-23(36)13-6-19)28(39)20-7-10-22(11-8-20)34-26(37)15-21-9-14-24(40-4)16-25(21)30(31,32)33/h11-24,27H,6-10,25-26,28-29H2,1-5H3,(H,48,50);5-14,16,36H,15,17-18H2,1-4H3,(H,34,37)
InChIKeyASQYTSKBBPAHSM-UHFFFAOYSA-N
XLogP15.03
TPSA225.64 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.46
LogP ≤ 515.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate with MolForge

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Related Compounds

2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284817
4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid
CID 89284777
2-[[2-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89284928
tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate
CID 71111625
[4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate
CID 130210156
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-propan-2-yloxybenzoyl]amino]acetic acid
CID 89284933
[6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate
CID 123501342
tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 159270376
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 89284859
2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 71488647
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[2-methoxy-4-(trifluoromethoxy)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284779
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenylbenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89284796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate?
The IUPAC name of tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate (CID 157218190) is tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate?
The canonical SMILES for tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)OC(C)(C)C)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3)cc2)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)OC(C)(C)C)Cc3ccc(O)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate?
The InChIKey is ASQYTSKBBPAHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49F3N2O8.C30H31F3N2O6/c1-6-7-8-9-10-25-55-35-22-15-32(16-23-35)42(53)56-36-20-11-30(12-21-36)28-49(29-40(51)57-43(2,3)4)41(52)31-13-18-34(19-14-31)48-39(50)26-33-17-24-37(54-5)27-38(33)44(45,46)47;1-29(2,3)41-27(38)18-35(17-19-5-12-23(36)13-6-19)28(39)20-7-10-22(11-8-20)34-26(37)15-21-9-14-24(40-4)16-25(21)30(31,32)33/h11-24,27H,6-10,25-26,28-29H2,1-5H3,(H,48,50);5-14,16,36H,15,17-18H2,1-4H3,(H,34,37).
What are the key properties of tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate?
tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate has a molecular weight of 1363.46 g/mol, XLogP of 15.03, 27 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 157218190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).