3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide

C30H40BrN3O5 — CID 71762174

About 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide

3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide (PubChem CID 71762174) has the molecular formula C30H40BrN3O5 and a molecular weight of 602.57 g/mol. Its IUPAC name is 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide
• PubChem CID: 71762174
• Molecular Formula: C30H40BrN3O5
• Molecular Weight: 602.57 g/mol
• Exact Mass: 601.22
• IUPAC Name: 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide
• SMILES: C=CC(=O)N[C@H](C(=O)N(CC(C)C)C[C@@H](OC)[C@H](OC)c1ccccc1NC(=O)c1cccc(Br)c1)C(C)C
• InChI: InChI=1S/C30H40BrN3O5/c1-8-26(35)33-27(20(4)5)30(37)34(17-19(2)3)18-25(38-6)28(39-7)23-14-9-10-15-24(23)32-29(36)21-12-11-13-22(31)16-21/h8-16,19-20,25,27-28H,1,17-18H2,2-7H3,(H,32,36)(H,33,35)/t25-,27+,28-/m1/s1
• InChIKey: JMDNKTSUGWGMJW-FPNNDXFKSA-N
• XLogP: 5.22
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide?

The IUPAC name of 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide (CID 71762174) is 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide.

What is the SMILES notation for 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide?

The canonical SMILES for 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide is C=CC(=O)N[C@H](C(=O)N(CC(C)C)C[C@@H](OC)[C@H](OC)c1ccccc1NC(=O)c1cccc(Br)c1)C(C)C.

What is the InChIKey of 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide?

The InChIKey is JMDNKTSUGWGMJW-FPNNDXFKSA-N. The full InChI is InChI=1S/C30H40BrN3O5/c1-8-26(35)33-27(20(4)5)30(37)34(17-19(2)3)18-25(38-6)28(39-7)23-14-9-10-15-24(23)32-29(36)21-12-11-13-22(31)16-21/h8-16,19-20,25,27-28H,1,17-18H2,2-7H3,(H,32,36)(H,33,35)/t25-,27+,28-/m1/s1.

What are the key properties of 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide?

3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide has a molecular weight of 602.57 g/mol, XLogP of 5.22, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide is sourced from PubChem (CID 71762174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).