N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide

C29H35FN4O5 — CID 156906073

About N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide (PubChem CID 156906073) has the molecular formula C29H35FN4O5 and a molecular weight of 538.62 g/mol. Its IUPAC name is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide
• PubChem CID: 156906073
• Molecular Formula: C29H35FN4O5
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.26
• IUPAC Name: N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide
• SMILES: Cc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)O)ccc1C(=O)C1CC(C)NNC1=O
• InChI: InChI=1S/C29H35FN4O5/c1-16-12-19(8-9-21(16)26(36)22-13-17(2)32-33-28(22)38)27(37)31-15-25(35)34-23(10-11-24(34)29(3,4)39)18-6-5-7-20(30)14-18/h5-9,12,14,17,22-24,32,39H,10-11,13,15H2,1-4H3,(H,31,37)(H,33,38)/t17?,22?,23-,24+/m0/s1
• InChIKey: ZKDFZMIOYGMACT-DTFIVFDZSA-N
• XLogP: 2.58
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide?

The IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide (CID 156906073) is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide.

What is the SMILES notation for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide?

The canonical SMILES for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide is Cc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)O)ccc1C(=O)C1CC(C)NNC1=O.

What is the InChIKey of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide?

The InChIKey is ZKDFZMIOYGMACT-DTFIVFDZSA-N. The full InChI is InChI=1S/C29H35FN4O5/c1-16-12-19(8-9-21(16)26(36)22-13-17(2)32-33-28(22)38)27(37)31-15-25(35)34-23(10-11-24(34)29(3,4)39)18-6-5-7-20(30)14-18/h5-9,12,14,17,22-24,32,39H,10-11,13,15H2,1-4H3,(H,31,37)(H,33,38)/t17?,22?,23-,24+/m0/s1.

What are the key properties of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide?

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide has a molecular weight of 538.62 g/mol, XLogP of 2.58, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-(6-methyl-3-oxodiazinane-4-carbonyl)benzamide is sourced from PubChem (CID 156906073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).