N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

C26H29FN4O6S — CID 44571340

IUPACN-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)(F)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C26H29FN4O6S/c1-26(2,27)15-19(30-25(34)22-14-17-8-3-4-10-21(17)37-22)24(33)29-18-9-7-13-31(16-20(18)32)38(35,36)23-11-5-6-12-28-23/h3-6,8,10-12,14,18-19H,7,9,13,15-16H2,1-2H3,(H,29,33)(H,30,34)/t18-,19-/m0/s1
InChIKeyCVQBCDQINMLAJX-OALUTQOASA-N
MW544.61 g/mol
LogP2.60
Rot. Bonds8

About N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 44571340) has the molecular formula C26H29FN4O6S and a molecular weight of 544.61 g/mol. Its IUPAC name is N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID44571340
Molecular FormulaC26H29FN4O6S
Molecular Weight544.61 g/mol
Exact Mass544.18
IUPAC NameN-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)(F)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C26H29FN4O6S/c1-26(2,27)15-19(30-25(34)22-14-17-8-3-4-10-21(17)37-22)24(33)29-18-9-7-13-31(16-20(18)32)38(35,36)23-11-5-6-12-28-23/h3-6,8,10-12,14,18-19H,7,9,13,15-16H2,1-2H3,(H,29,33)(H,30,34)/t18-,19-/m0/s1
InChIKeyCVQBCDQINMLAJX-OALUTQOASA-N
XLogP2.60
TPSA138.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (CID 44571340) is N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is CC(C)(F)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O.
What is the InChIKey of N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is CVQBCDQINMLAJX-OALUTQOASA-N. The full InChI is InChI=1S/C26H29FN4O6S/c1-26(2,27)15-19(30-25(34)22-14-17-8-3-4-10-21(17)37-22)24(33)29-18-9-7-13-31(16-20(18)32)38(35,36)23-11-5-6-12-28-23/h3-6,8,10-12,14,18-19H,7,9,13,15-16H2,1-2H3,(H,29,33)(H,30,34)/t18-,19-/m0/s1.
What are the key properties of N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 544.61 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 44571340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).