2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid

C28H26N4O5S — CID 10506392

IUPAC2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid
SMILESCC(NC(=O)C/N=C1\S[C@H](c2ccccc2)[C@H](NC(=O)c2ccccc2)C(=O)N1c1ccccc1)C(=O)O
InChIInChI=1S/C28H26N4O5S/c1-18(27(36)37)30-22(33)17-29-28-32(21-15-9-4-10-16-21)26(35)23(24(38-28)19-11-5-2-6-12-19)31-25(34)20-13-7-3-8-14-20/h2-16,18,23-24H,17H2,1H3,(H,30,33)(H,31,34)(H,36,37)/b29-28-/t18?,23-,24+/m0/s1
InChIKeyWXYYWDHVJMDOPE-QGCAGIPDSA-N
MW530.61 g/mol
LogP3.25
Rot. Bonds8

About 2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid

2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid (PubChem CID 10506392) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid
PubChem CID10506392
Molecular FormulaC28H26N4O5S
Molecular Weight530.61 g/mol
Exact Mass530.16
IUPAC Name2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid
SMILESCC(NC(=O)C/N=C1\S[C@H](c2ccccc2)[C@H](NC(=O)c2ccccc2)C(=O)N1c1ccccc1)C(=O)O
InChIInChI=1S/C28H26N4O5S/c1-18(27(36)37)30-22(33)17-29-28-32(21-15-9-4-10-16-21)26(35)23(24(38-28)19-11-5-2-6-12-19)31-25(34)20-13-7-3-8-14-20/h2-16,18,23-24H,17H2,1H3,(H,30,33)(H,31,34)(H,36,37)/b29-28-/t18?,23-,24+/m0/s1
InChIKeyWXYYWDHVJMDOPE-QGCAGIPDSA-N
XLogP3.25
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid (CID 10506392) is 2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid is CC(NC(=O)C/N=C1\S[C@H](c2ccccc2)[C@H](NC(=O)c2ccccc2)C(=O)N1c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid?
The InChIKey is WXYYWDHVJMDOPE-QGCAGIPDSA-N. The full InChI is InChI=1S/C28H26N4O5S/c1-18(27(36)37)30-22(33)17-29-28-32(21-15-9-4-10-16-21)26(35)23(24(38-28)19-11-5-2-6-12-19)31-25(34)20-13-7-3-8-14-20/h2-16,18,23-24H,17H2,1H3,(H,30,33)(H,31,34)(H,36,37)/b29-28-/t18?,23-,24+/m0/s1.
What are the key properties of 2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid?
2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid has a molecular weight of 530.61 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 10506392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).