2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid

C49H74N2O13 — CID 140511864

IUPAC2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid
SMILESCC(C)(C)OC(=O)CC(CC(=O)OC(C)(C)C)[C@@H](COc1ccc(-c2ccccc2)cc1C(=O)O)CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C49H74N2O13/c1-45(2,3)60-39(52)26-35(27-40(53)61-46(4,5)6)36(32-59-38-22-21-34(25-37(38)44(57)58)33-19-17-16-18-20-33)28-50(29-41(54)62-47(7,8)9)23-24-51(30-42(55)63-48(10,11)12)31-43(56)64-49(13,14)15/h16-22,25,35-36H,23-24,26-32H2,1-15H3,(H,57,58)/t36-/m1/s1
InChIKeyUYKXSPXKGXQQMY-PSXMRANNSA-N
MW899.13 g/mol
LogP7.76
Rot. Bonds21

About 2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid

2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid (PubChem CID 140511864) has the molecular formula C49H74N2O13 and a molecular weight of 899.13 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid.

Molecular Properties

Compound Name2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid
PubChem CID140511864
Molecular FormulaC49H74N2O13
Molecular Weight899.13 g/mol
Exact Mass898.52
IUPAC Name2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid
SMILESCC(C)(C)OC(=O)CC(CC(=O)OC(C)(C)C)[C@@H](COc1ccc(-c2ccccc2)cc1C(=O)O)CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C49H74N2O13/c1-45(2,3)60-39(52)26-35(27-40(53)61-46(4,5)6)36(32-59-38-22-21-34(25-37(38)44(57)58)33-19-17-16-18-20-33)28-50(29-41(54)62-47(7,8)9)23-24-51(30-42(55)63-48(10,11)12)31-43(56)64-49(13,14)15/h16-22,25,35-36H,23-24,26-32H2,1-15H3,(H,57,58)/t36-/m1/s1
InChIKeyUYKXSPXKGXQQMY-PSXMRANNSA-N
XLogP7.76
TPSA184.51 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.13
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid with MolForge

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Related Compounds

tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 132564600
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
tert-butyl 3-amino-3-(3-phenylphenyl)propanoate
CID 90850657
tert-butyl 2-[2-[2-(2-chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetate
CID 70329366
5-phenyl-2-propan-2-yloxybenzoic acid
CID 83969126
2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
CID 21015757
2-(2-methylpropoxy)-4-phenylbenzoic acid
CID 162369990
tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
CID 11624016
2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid
CID 20761027
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
5-(4-fluorophenyl)-2-prop-2-enoxybenzoic acid
CID 21416446

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid?
The IUPAC name of 2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid (CID 140511864) is 2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid.
What is the SMILES notation for 2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid?
The canonical SMILES for 2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid is CC(C)(C)OC(=O)CC(CC(=O)OC(C)(C)C)[C@@H](COc1ccc(-c2ccccc2)cc1C(=O)O)CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid?
The InChIKey is UYKXSPXKGXQQMY-PSXMRANNSA-N. The full InChI is InChI=1S/C49H74N2O13/c1-45(2,3)60-39(52)26-35(27-40(53)61-46(4,5)6)36(32-59-38-22-21-34(25-37(38)44(57)58)33-19-17-16-18-20-33)28-50(29-41(54)62-47(7,8)9)23-24-51(30-42(55)63-48(10,11)12)31-43(56)64-49(13,14)15/h16-22,25,35-36H,23-24,26-32H2,1-15H3,(H,57,58)/t36-/m1/s1.
What are the key properties of 2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid?
2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid has a molecular weight of 899.13 g/mol, XLogP of 7.76, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxy]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentoxy]-5-phenylbenzoic acid is sourced from PubChem (CID 140511864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).