(2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide

C30H35FN4O5 — CID 72943250

About (2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide

(2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide (PubChem CID 72943250) has the molecular formula C30H35FN4O5 and a molecular weight of 550.63 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide
• PubChem CID: 72943250
• Molecular Formula: C30H35FN4O5
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.26
• IUPAC Name: (2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(C(=O)NCc2ccccc2F)CC1=O
• InChI: InChI=1S/C30H35FN4O5/c1-18(2)14-24(34-29(38)27-15-20-8-5-7-11-26(20)40-27)28(37)33-23-13-12-19(3)35(17-25(23)36)30(39)32-16-21-9-4-6-10-22(21)31/h4-11,15,18-19,23-24H,12-14,16-17H2,1-3H3,(H,32,39)(H,33,37)(H,34,38)/t19-,23+,24+/m1/s1
• InChIKey: PTUIXYQHVWIXHI-YGOYIFOWSA-N
• XLogP: 4.16
• TPSA: 120.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide?

The IUPAC name of (2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide (CID 72943250) is (2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide.

What is the SMILES notation for (2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide?

The canonical SMILES for (2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(C(=O)NCc2ccccc2F)CC1=O.

What is the InChIKey of (2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide?

The InChIKey is PTUIXYQHVWIXHI-YGOYIFOWSA-N. The full InChI is InChI=1S/C30H35FN4O5/c1-18(2)14-24(34-29(38)27-15-20-8-5-7-11-26(20)40-27)28(37)33-23-13-12-19(3)35(17-25(23)36)30(39)32-16-21-9-4-6-10-22(21)31/h4-11,15,18-19,23-24H,12-14,16-17H2,1-3H3,(H,32,39)(H,33,37)(H,34,38)/t19-,23+,24+/m1/s1.

What are the key properties of (2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide?

(2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide has a molecular weight of 550.63 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide is sourced from PubChem (CID 72943250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).