4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate

C61H73NO11 — CID 161248748

IUPAC4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate
SMILESCCCCCCCOc1ccc(C(=O)NCC(=O)c2ccc(C[C@H](CC(=O)c3ccc(C(C)(C)C)cc3)C(=O)OC)cc2)cc1.COC(=O)[C@@H](CC(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C38H47NO6.C23H26O5/c1-6-7-8-9-10-23-45-33-21-17-30(18-22-33)36(42)39-26-35(41)29-13-11-27(12-14-29)24-31(37(43)44-5)25-34(40)28-15-19-32(20-16-28)38(2,3)4;1-23(2,3)19-11-9-16(10-12-19)20(24)14-18(22(27)28-4)13-15-5-7-17(8-6-15)21(25)26/h11-22,31H,6-10,23-26H2,1-5H3,(H,39,42);5-12,18H,13-14H2,1-4H3,(H,25,26)/t31-;18-/m11/s1
InChIKeyVAZIGPMJEDCCDR-AQLSNBGASA-N
MW996.25 g/mol
LogP11.84
Rot. Bonds24

About 4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate

4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate (PubChem CID 161248748) has the molecular formula C61H73NO11 and a molecular weight of 996.25 g/mol. Its IUPAC name is 4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate
PubChem CID161248748
Molecular FormulaC61H73NO11
Molecular Weight996.25 g/mol
Exact Mass995.52
IUPAC Name4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate
SMILESCCCCCCCOc1ccc(C(=O)NCC(=O)c2ccc(C[C@H](CC(=O)c3ccc(C(C)(C)C)cc3)C(=O)OC)cc2)cc1.COC(=O)[C@@H](CC(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C38H47NO6.C23H26O5/c1-6-7-8-9-10-23-45-33-21-17-30(18-22-33)36(42)39-26-35(41)29-13-11-27(12-14-29)24-31(37(43)44-5)25-34(40)28-15-19-32(20-16-28)38(2,3)4;1-23(2,3)19-11-9-16(10-12-19)20(24)14-18(22(27)28-4)13-15-5-7-17(8-6-15)21(25)26/h11-22,31H,6-10,23-26H2,1-5H3,(H,39,42);5-12,18H,13-14H2,1-4H3,(H,25,26)/t31-;18-/m11/s1
InChIKeyVAZIGPMJEDCCDR-AQLSNBGASA-N
XLogP11.84
TPSA179.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.25
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate with MolForge

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Related Compounds

[2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 86689660
methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate
CID 58428313
(2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid
CID 155084773
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 158871391
(2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid
CID 152868963
4-hexyl-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 19757563
ethane;4-octoxybenzoic acid
CID 144740890
2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid
CID 123791132
methyl propanoate;4-pentoxybenzoic acid
CID 142016787
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate?
The IUPAC name of 4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate (CID 161248748) is 4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate.
What is the SMILES notation for 4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate?
The canonical SMILES for 4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate is CCCCCCCOc1ccc(C(=O)NCC(=O)c2ccc(C[C@H](CC(=O)c3ccc(C(C)(C)C)cc3)C(=O)OC)cc2)cc1.COC(=O)[C@@H](CC(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate?
The InChIKey is VAZIGPMJEDCCDR-AQLSNBGASA-N. The full InChI is InChI=1S/C38H47NO6.C23H26O5/c1-6-7-8-9-10-23-45-33-21-17-30(18-22-33)36(42)39-26-35(41)29-13-11-27(12-14-29)24-31(37(43)44-5)25-34(40)28-15-19-32(20-16-28)38(2,3)4;1-23(2,3)19-11-9-16(10-12-19)20(24)14-18(22(27)28-4)13-15-5-7-17(8-6-15)21(25)26/h11-22,31H,6-10,23-26H2,1-5H3,(H,39,42);5-12,18H,13-14H2,1-4H3,(H,25,26)/t31-;18-/m11/s1.
What are the key properties of 4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate?
4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate has a molecular weight of 996.25 g/mol, XLogP of 11.84, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-(4-tert-butylphenyl)-2-methoxycarbonyl-4-oxobutyl]benzoic acid;methyl (2R)-4-(4-tert-butylphenyl)-2-[[4-[2-[(4-heptoxybenzoyl)amino]acetyl]phenyl]methyl]-4-oxobutanoate is sourced from PubChem (CID 161248748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).