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

C41H46N2O8 — CID 58545929

IUPAC[4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4cccc(OC)c4OC)cc3)C(C)=O)cc2)cc1
InChIInChI=1S/C41H46N2O8/c1-5-6-7-8-9-25-50-34-23-17-31(18-24-34)41(47)51-35-21-13-29(14-22-35)26-36(28(2)44)43-40(46)30-15-19-33(20-16-30)42-38(45)27-32-11-10-12-37(48-3)39(32)49-4/h10-24,36H,5-9,25-27H2,1-4H3,(H,42,45)(H,43,46)/t36-/m0/s1
InChIKeyNKQDNSOCHRKRSX-BHVANESWSA-N
MW694.83 g/mol
LogP7.38
Rot. Bonds19

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

[4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate (PubChem CID 58545929) has the molecular formula C41H46N2O8 and a molecular weight of 694.83 g/mol. Its IUPAC name is [4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
PubChem CID58545929
Molecular FormulaC41H46N2O8
Molecular Weight694.83 g/mol
Exact Mass694.33
IUPAC Name[4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4cccc(OC)c4OC)cc3)C(C)=O)cc2)cc1
InChIInChI=1S/C41H46N2O8/c1-5-6-7-8-9-25-50-34-23-17-31(18-24-34)41(47)51-35-21-13-29(14-22-35)26-36(28(2)44)43-40(46)30-15-19-33(20-16-30)42-38(45)27-32-11-10-12-37(48-3)39(32)49-4/h10-24,36H,5-9,25-27H2,1-4H3,(H,42,45)(H,43,46)/t36-/m0/s1
InChIKeyNKQDNSOCHRKRSX-BHVANESWSA-N
XLogP7.38
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 58546030
[4-[(2S)-3-oxo-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 58545598
[4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
CID 58546102
(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545778
(2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545596
2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid
CID 76818980
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 54765154
[2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
CID 58545994
(2S)-2-[[4-[[2-(4-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58546018
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid
CID 54765072
(2S)-2-[[4-[[2-(4-cyanophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545912
[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545756

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate?
The IUPAC name of [4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate (CID 58545929) is [4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4cccc(OC)c4OC)cc3)C(C)=O)cc2)cc1.
What is the InChIKey of [4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate?
The InChIKey is NKQDNSOCHRKRSX-BHVANESWSA-N. The full InChI is InChI=1S/C41H46N2O8/c1-5-6-7-8-9-25-50-34-23-17-31(18-24-34)41(47)51-35-21-13-29(14-22-35)26-36(28(2)44)43-40(46)30-15-19-33(20-16-30)42-38(45)27-32-11-10-12-37(48-3)39(32)49-4/h10-24,36H,5-9,25-27H2,1-4H3,(H,42,45)(H,43,46)/t36-/m0/s1.
What are the key properties of [4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate?
[4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate has a molecular weight of 694.83 g/mol, XLogP of 7.38, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 58545929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).