N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide

C27H28FN3O4S2 — CID 164625388

IUPACN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide
SMILESCSCC[C@@H](/C=C(\F)S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1
InChIInChI=1S/C27H28FN3O4S2/c1-36-17-14-22(19-25(28)37(34,35)23-10-6-3-7-11-23)30-27(33)24(18-20-8-4-2-5-9-20)31-26(32)21-12-15-29-16-13-21/h2-13,15-16,19,22,24H,14,17-18H2,1H3,(H,30,33)(H,31,32)/b25-19+/t22-,24-/m0/s1
InChIKeyVBHYQAVSSHIJNV-RZWMOZEYSA-N
MW541.67 g/mol
LogP3.95
Rot. Bonds12

About N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide

N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide (PubChem CID 164625388) has the molecular formula C27H28FN3O4S2 and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide
PubChem CID164625388
Molecular FormulaC27H28FN3O4S2
Molecular Weight541.67 g/mol
Exact Mass541.15
IUPAC NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide
SMILESCSCC[C@@H](/C=C(\F)S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1
InChIInChI=1S/C27H28FN3O4S2/c1-36-17-14-22(19-25(28)37(34,35)23-10-6-3-7-11-23)30-27(33)24(18-20-8-4-2-5-9-20)31-26(32)21-12-15-29-16-13-21/h2-13,15-16,19,22,24H,14,17-18H2,1H3,(H,30,33)(H,31,32)/b25-19+/t22-,24-/m0/s1
InChIKeyVBHYQAVSSHIJNV-RZWMOZEYSA-N
XLogP3.95
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide (CID 164625388) is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide is CSCC[C@@H](/C=C(\F)S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1.
What is the InChIKey of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide?
The InChIKey is VBHYQAVSSHIJNV-RZWMOZEYSA-N. The full InChI is InChI=1S/C27H28FN3O4S2/c1-36-17-14-22(19-25(28)37(34,35)23-10-6-3-7-11-23)30-27(33)24(18-20-8-4-2-5-9-20)31-26(32)21-12-15-29-16-13-21/h2-13,15-16,19,22,24H,14,17-18H2,1H3,(H,30,33)(H,31,32)/b25-19+/t22-,24-/m0/s1.
What are the key properties of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide?
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide has a molecular weight of 541.67 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 164625388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).