2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate

C34H34N4O8S — CID 70212857

IUPAC2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCNC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCc3ccccc3)cc2)cn1
InChIInChI=1S/C34H34N4O8S/c1-24-7-5-6-10-29(24)33(41)45-22-21-36-34(42)46-31-18-14-27(23-37-31)32(40)38-47(43,44)28-15-11-26(12-16-28)19-20-35-30(39)17-13-25-8-3-2-4-9-25/h2-12,14-16,18,23H,13,17,19-22H2,1H3,(H,35,39)(H,36,42)(H,38,40)
InChIKeyHZFFCXZKMRZTEH-UHFFFAOYSA-N
MW658.73 g/mol
LogP3.75
Rot. Bonds14

About 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate

2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate (PubChem CID 70212857) has the molecular formula C34H34N4O8S and a molecular weight of 658.73 g/mol. Its IUPAC name is 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate.

Molecular Properties

Compound Name2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate
PubChem CID70212857
Molecular FormulaC34H34N4O8S
Molecular Weight658.73 g/mol
Exact Mass658.21
IUPAC Name2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCNC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCc3ccccc3)cc2)cn1
InChIInChI=1S/C34H34N4O8S/c1-24-7-5-6-10-29(24)33(41)45-22-21-36-34(42)46-31-18-14-27(23-37-31)32(40)38-47(43,44)28-15-11-26(12-16-28)19-20-35-30(39)17-13-25-8-3-2-4-9-25/h2-12,14-16,18,23H,13,17,19-22H2,1H3,(H,35,39)(H,36,42)(H,38,40)
InChIKeyHZFFCXZKMRZTEH-UHFFFAOYSA-N
XLogP3.75
TPSA169.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.73
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate with MolForge

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Related Compounds

2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate
CID 70210874
5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928233
2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970692
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
[5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212202
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70214059
[5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70213168
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70213122
[5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate
CID 67749377
2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970653
[5-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70212189
[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70210901

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate?
The IUPAC name of 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate (CID 70212857) is 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate.
What is the SMILES notation for 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate?
The canonical SMILES for 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate is Cc1ccccc1C(=O)OCCNC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCc3ccccc3)cc2)cn1.
What is the InChIKey of 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate?
The InChIKey is HZFFCXZKMRZTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O8S/c1-24-7-5-6-10-29(24)33(41)45-22-21-36-34(42)46-31-18-14-27(23-37-31)32(40)38-47(43,44)28-15-11-26(12-16-28)19-20-35-30(39)17-13-25-8-3-2-4-9-25/h2-12,14-16,18,23H,13,17,19-22H2,1H3,(H,35,39)(H,36,42)(H,38,40).
What are the key properties of 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate?
2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate has a molecular weight of 658.73 g/mol, XLogP of 3.75, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate is sourced from PubChem (CID 70212857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).