S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate

C29H35N3O6S — CID 91937717

IUPACS-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate
SMILESCOCCOCC(=O)SCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C29H35N3O6S/c1-36-17-18-37-21-26(33)39-19-7-3-6-14-25(32-29(35)38-20-22-10-4-2-5-11-22)28(34)31-24-15-8-12-23-13-9-16-30-27(23)24/h2,4-5,8-13,15-16,25H,3,6-7,14,17-21H2,1H3,(H,31,34)(H,32,35)/t25-/m0/s1
InChIKeyADSFNXXUDGBABJ-VWLOTQADSA-N
MW553.68 g/mol
LogP4.95
Rot. Bonds16

About S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate

S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate (PubChem CID 91937717) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate.

Molecular Properties

Compound NameS-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate
PubChem CID91937717
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC NameS-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate
SMILESCOCCOCC(=O)SCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C29H35N3O6S/c1-36-17-18-37-21-26(33)39-19-7-3-6-14-25(32-29(35)38-20-22-10-4-2-5-11-22)28(34)31-24-15-8-12-23-13-9-16-30-27(23)24/h2,4-5,8-13,15-16,25H,3,6-7,14,17-21H2,1H3,(H,31,34)(H,32,35)/t25-/m0/s1
InChIKeyADSFNXXUDGBABJ-VWLOTQADSA-N
XLogP4.95
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate?
The IUPAC name of S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate (CID 91937717) is S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate.
What is the SMILES notation for S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate?
The canonical SMILES for S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate is COCCOCC(=O)SCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12.
What is the InChIKey of S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate?
The InChIKey is ADSFNXXUDGBABJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-36-17-18-37-21-26(33)39-19-7-3-6-14-25(32-29(35)38-20-22-10-4-2-5-11-22)28(34)31-24-15-8-12-23-13-9-16-30-27(23)24/h2,4-5,8-13,15-16,25H,3,6-7,14,17-21H2,1H3,(H,31,34)(H,32,35)/t25-/m0/s1.
What are the key properties of S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate?
S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate has a molecular weight of 553.68 g/mol, XLogP of 4.95, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate is sourced from PubChem (CID 91937717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).