YQFGCQWXRUPMQD-QFIPXVFZSA-N

C₂₇H₂₆N₄O₄S — CID 121250300

About YQFGCQWXRUPMQD-QFIPXVFZSA-N

YQFGCQWXRUPMQD-QFIPXVFZSA-N (PubChem CID 121250300) has the molecular formula C₂₇H₂₆N₄O₄S and a molecular weight of 502.60 g/mol. Its IUPAC name is benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate.

Molecular Properties

• Compound Name: YQFGCQWXRUPMQD-QFIPXVFZSA-N
• PubChem CID: 121250300
• Molecular Formula: C₂₇H₂₆N₄O₄S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.17
• IUPAC Name: benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate
• SMILES: O=C(NCCCC[C@H](NC(=O)c1ccncc1)C(=O)c1nc2ccccc2s1)OCc1ccccc1
• InChI: InChI=1S/C27H26N4O4S/c32-24(26-31-21-10-4-5-12-23(21)36-26)22(30-25(33)20-13-16-28-17-14-20)11-6-7-15-29-27(34)35-18-19-8-2-1-3-9-19/h1-5,8-10,12-14,16-17,22H,6-7,11,15,18H2,(H,29,34)(H,30,33)/t22-/m0/s1
• InChIKey: YQFGCQWXRUPMQD-QFIPXVFZSA-N
• XLogP: 4.77
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of YQFGCQWXRUPMQD-QFIPXVFZSA-N?

The IUPAC name of YQFGCQWXRUPMQD-QFIPXVFZSA-N (CID 121250300) is benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate.

What is the SMILES notation for YQFGCQWXRUPMQD-QFIPXVFZSA-N?

The canonical SMILES for YQFGCQWXRUPMQD-QFIPXVFZSA-N is O=C(NCCCC[C@H](NC(=O)c1ccncc1)C(=O)c1nc2ccccc2s1)OCc1ccccc1.

What is the InChIKey of YQFGCQWXRUPMQD-QFIPXVFZSA-N?

The InChIKey is YQFGCQWXRUPMQD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26N4O4S/c32-24(26-31-21-10-4-5-12-23(21)36-26)22(30-25(33)20-13-16-28-17-14-20)11-6-7-15-29-27(34)35-18-19-8-2-1-3-9-19/h1-5,8-10,12-14,16-17,22H,6-7,11,15,18H2,(H,29,34)(H,30,33)/t22-/m0/s1.

What are the key properties of YQFGCQWXRUPMQD-QFIPXVFZSA-N?

YQFGCQWXRUPMQD-QFIPXVFZSA-N has a molecular weight of 502.60 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for YQFGCQWXRUPMQD-QFIPXVFZSA-N is sourced from PubChem (CID 121250300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121250300 — identifiers, structure, computed properties (public domain)

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