N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide

C29H32F5N3O7 — CID 158329401

About N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide

N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide (PubChem CID 158329401) has the molecular formula C29H32F5N3O7 and a molecular weight of 629.58 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide
• PubChem CID: 158329401
• Molecular Formula: C29H32F5N3O7
• Molecular Weight: 629.58 g/mol
• Exact Mass: 629.22
• IUPAC Name: N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide
• SMILES: COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)c2ccccc2)C(=O)C[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C29H32F5N3O7/c1-16(2)20(24(40)29(33,34)27(43)35-15-28(30,31)32)13-22(39)23(17-9-11-19(44-3)12-10-17)37-26(42)21(14-38)36-25(41)18-7-5-4-6-8-18/h4-12,16,20-21,23,38H,13-15H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)/t20-,21-,23-/m0/s1
• InChIKey: XXTCRSGJDHDSNT-FUDKSRODSA-N
• XLogP: 2.76
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.58
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide?

The IUPAC name of N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide (CID 158329401) is N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide is COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)c2ccccc2)C(=O)C[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide?

The InChIKey is XXTCRSGJDHDSNT-FUDKSRODSA-N. The full InChI is InChI=1S/C29H32F5N3O7/c1-16(2)20(24(40)29(33,34)27(43)35-15-28(30,31)32)13-22(39)23(17-9-11-19(44-3)12-10-17)37-26(42)21(14-38)36-25(41)18-7-5-4-6-8-18/h4-12,16,20-21,23,38H,13-15H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)/t20-,21-,23-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide?

N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide has a molecular weight of 629.58 g/mol, XLogP of 2.76, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 158329401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).