[4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate

C39H41ClN2O6 — CID 58546102

IUPAC[4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)C(C)=O)cc2)cc1
InChIInChI=1S/C39H41ClN2O6/c1-3-4-5-6-7-23-47-34-21-15-31(16-22-34)39(46)48-35-19-11-28(12-20-35)25-36(27(2)43)42-38(45)30-13-17-33(18-14-30)41-37(44)26-29-9-8-10-32(40)24-29/h8-22,24,36H,3-7,23,25-26H2,1-2H3,(H,41,44)(H,42,45)/t36-/m0/s1
InChIKeyWOMSSGGTIFZLTF-BHVANESWSA-N
MW669.22 g/mol
LogP8.02
Rot. Bonds17

About [4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate

[4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate (PubChem CID 58546102) has the molecular formula C39H41ClN2O6 and a molecular weight of 669.22 g/mol. Its IUPAC name is [4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
PubChem CID58546102
Molecular FormulaC39H41ClN2O6
Molecular Weight669.22 g/mol
Exact Mass668.27
IUPAC Name[4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)C(C)=O)cc2)cc1
InChIInChI=1S/C39H41ClN2O6/c1-3-4-5-6-7-23-47-34-21-15-31(16-22-34)39(46)48-35-19-11-28(12-20-35)25-36(27(2)43)42-38(45)30-13-17-33(18-14-30)41-37(44)26-29-9-8-10-32(40)24-29/h8-22,24,36H,3-7,23,25-26H2,1-2H3,(H,41,44)(H,42,45)/t36-/m0/s1
InChIKeyWOMSSGGTIFZLTF-BHVANESWSA-N
XLogP8.02
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.22
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate with MolForge

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Related Compounds

[4-[(2S)-3-oxo-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 58545598
(2S)-2-[[4-[[2-(4-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58546018
[4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 58546030
[4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
CID 58545929
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 54765154
(2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545596
(2S)-2-[[4-[[2-(4-cyanophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545912
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid
CID 54765072
2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid
CID 76818980
(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545778
2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid
CID 58545901
[2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
CID 58545994

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate?
The IUPAC name of [4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate (CID 58546102) is [4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)C(C)=O)cc2)cc1.
What is the InChIKey of [4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate?
The InChIKey is WOMSSGGTIFZLTF-BHVANESWSA-N. The full InChI is InChI=1S/C39H41ClN2O6/c1-3-4-5-6-7-23-47-34-21-15-31(16-22-34)39(46)48-35-19-11-28(12-20-35)25-36(27(2)43)42-38(45)30-13-17-33(18-14-30)41-37(44)26-29-9-8-10-32(40)24-29/h8-22,24,36H,3-7,23,25-26H2,1-2H3,(H,41,44)(H,42,45)/t36-/m0/s1.
What are the key properties of [4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate?
[4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate has a molecular weight of 669.22 g/mol, XLogP of 8.02, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 58546102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).