SIFRYDBVKLPYFL-NRFANRHFSA-N

C₂₇H₂₆N₄O₄S — CID 121250270

About SIFRYDBVKLPYFL-NRFANRHFSA-N

SIFRYDBVKLPYFL-NRFANRHFSA-N (PubChem CID 121250270) 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-2-carbonylamino)hexyl]carbamate.

Molecular Properties

• Compound Name: SIFRYDBVKLPYFL-NRFANRHFSA-N
• PubChem CID: 121250270
• 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-2-carbonylamino)hexyl]carbamate
• SMILES: O=C(NCCCC[C@H](NC(=O)c1ccccn1)C(=O)c1nc2ccccc2s1)OCc1ccccc1
• InChI: InChI=1S/C27H26N4O4S/c32-24(26-31-20-12-4-5-15-23(20)36-26)21(30-25(33)22-14-7-8-16-28-22)13-6-9-17-29-27(34)35-18-19-10-2-1-3-11-19/h1-5,7-8,10-12,14-16,21H,6,9,13,17-18H2,(H,29,34)(H,30,33)/t21-/m0/s1
• InChIKey: SIFRYDBVKLPYFL-NRFANRHFSA-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 SIFRYDBVKLPYFL-NRFANRHFSA-N?

The IUPAC name of SIFRYDBVKLPYFL-NRFANRHFSA-N (CID 121250270) is benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate.

What is the SMILES notation for SIFRYDBVKLPYFL-NRFANRHFSA-N?

The canonical SMILES for SIFRYDBVKLPYFL-NRFANRHFSA-N is O=C(NCCCC[C@H](NC(=O)c1ccccn1)C(=O)c1nc2ccccc2s1)OCc1ccccc1.

What is the InChIKey of SIFRYDBVKLPYFL-NRFANRHFSA-N?

The InChIKey is SIFRYDBVKLPYFL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26N4O4S/c32-24(26-31-20-12-4-5-15-23(20)36-26)21(30-25(33)22-14-7-8-16-28-22)13-6-9-17-29-27(34)35-18-19-10-2-1-3-11-19/h1-5,7-8,10-12,14-16,21H,6,9,13,17-18H2,(H,29,34)(H,30,33)/t21-/m0/s1.

What are the key properties of SIFRYDBVKLPYFL-NRFANRHFSA-N?

SIFRYDBVKLPYFL-NRFANRHFSA-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 SIFRYDBVKLPYFL-NRFANRHFSA-N is sourced from PubChem (CID 121250270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121250270 — identifiers, structure, computed properties (public domain)

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