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

C26H29N3O4S — CID 91937716

IUPACS-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C26H29N3O4S/c1-19(30)34-17-7-3-6-14-23(29-26(32)33-18-20-10-4-2-5-11-20)25(31)28-22-15-8-12-21-13-9-16-27-24(21)22/h2,4-5,8-13,15-16,23H,3,6-7,14,17-18H2,1H3,(H,28,31)(H,29,32)/t23-/m0/s1
InChIKeyUJKGYYPNUCRQFO-QHCPKHFHSA-N
MW479.60 g/mol
LogP5.31
Rot. Bonds11

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

S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] ethanethioate (PubChem CID 91937716) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] ethanethioate.

Molecular Properties

Compound NameS-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] ethanethioate
PubChem CID91937716
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC NameS-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C26H29N3O4S/c1-19(30)34-17-7-3-6-14-23(29-26(32)33-18-20-10-4-2-5-11-20)25(31)28-22-15-8-12-21-13-9-16-27-24(21)22/h2,4-5,8-13,15-16,23H,3,6-7,14,17-18H2,1H3,(H,28,31)(H,29,32)/t23-/m0/s1
InChIKeyUJKGYYPNUCRQFO-QHCPKHFHSA-N
XLogP5.31
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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] ethanethioate?
The IUPAC name of S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] ethanethioate (CID 91937716) is S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] ethanethioate.
What is the SMILES notation for S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] ethanethioate?
The canonical SMILES for S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] ethanethioate is CC(=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] ethanethioate?
The InChIKey is UJKGYYPNUCRQFO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-19(30)34-17-7-3-6-14-23(29-26(32)33-18-20-10-4-2-5-11-20)25(31)28-22-15-8-12-21-13-9-16-27-24(21)22/h2,4-5,8-13,15-16,23H,3,6-7,14,17-18H2,1H3,(H,28,31)(H,29,32)/t23-/m0/s1.
What are the key properties of S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] ethanethioate?
S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] ethanethioate has a molecular weight of 479.60 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6S)-7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] ethanethioate is sourced from PubChem (CID 91937716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).