[2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate

C37H45NO7 — CID 86689660

IUPAC[2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
SMILESCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(C[C@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(=O)OC)cc2)cc1
InChIInChI=1S/C37H45NO7/c1-6-7-8-9-10-23-44-31-21-17-27(18-22-31)33(39)25-45-35(41)29-13-11-26(12-14-29)24-32(36(42)43-5)38-34(40)28-15-19-30(20-16-28)37(2,3)4/h11-22,32H,6-10,23-25H2,1-5H3,(H,38,40)/t32-/m0/s1
InChIKeyFKMHZQRDMFMMQU-YTTGMZPUSA-N
MW615.77 g/mol
LogP6.89
Rot. Bonds16

About [2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate

[2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate (PubChem CID 86689660) has the molecular formula C37H45NO7 and a molecular weight of 615.77 g/mol. Its IUPAC name is [2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate.

Molecular Properties

Compound Name[2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
PubChem CID86689660
Molecular FormulaC37H45NO7
Molecular Weight615.77 g/mol
Exact Mass615.32
IUPAC Name[2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
SMILESCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(C[C@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(=O)OC)cc2)cc1
InChIInChI=1S/C37H45NO7/c1-6-7-8-9-10-23-44-31-21-17-27(18-22-31)33(39)25-45-35(41)29-13-11-26(12-14-29)24-32(36(42)43-5)38-34(40)28-15-19-30(20-16-28)37(2,3)4/h11-22,32H,6-10,23-25H2,1-5H3,(H,38,40)/t32-/m0/s1
InChIKeyFKMHZQRDMFMMQU-YTTGMZPUSA-N
XLogP6.89
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid
CID 123791132
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
CID 67361411
[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate
CID 3104651
methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen
CID 145099125
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid
CID 54764371
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 86582069
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764455
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
4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide
CID 123469173

Frequently Asked Questions

What is the IUPAC name of [2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate?
The IUPAC name of [2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate (CID 86689660) is [2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate.
What is the SMILES notation for [2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate?
The canonical SMILES for [2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate is CCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(C[C@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(=O)OC)cc2)cc1.
What is the InChIKey of [2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate?
The InChIKey is FKMHZQRDMFMMQU-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H45NO7/c1-6-7-8-9-10-23-44-31-21-17-27(18-22-31)33(39)25-45-35(41)29-13-11-26(12-14-29)24-32(36(42)43-5)38-34(40)28-15-19-30(20-16-28)37(2,3)4/h11-22,32H,6-10,23-25H2,1-5H3,(H,38,40)/t32-/m0/s1.
What are the key properties of [2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate?
[2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate has a molecular weight of 615.77 g/mol, XLogP of 6.89, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate is sourced from PubChem (CID 86689660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).