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

C31H42BrN3O5 — CID 135075003

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

3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide (PubChem CID 135075003) has the molecular formula C31H42BrN3O5 and a molecular weight of 616.60 g/mol. Its IUPAC name is 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)pentanoyl]-(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)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide
• PubChem CID: 135075003
• Molecular Formula: C31H42BrN3O5
• Molecular Weight: 616.60 g/mol
• Exact Mass: 615.23
• IUPAC Name: 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)pentanoyl]-(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)CC
• InChI: InChI=1S/C31H42BrN3O5/c1-8-21(5)28(34-27(36)9-2)31(38)35(18-20(3)4)19-26(39-6)29(40-7)24-15-10-11-16-25(24)33-30(37)22-13-12-14-23(32)17-22/h9-17,20-21,26,28-29H,2,8,18-19H2,1,3-7H3,(H,33,37)(H,34,36)/t21?,26-,28+,29-/m1/s1
• InChIKey: CUPKQLKWLXHSPJ-JGPFSSMWSA-N
• XLogP: 5.61
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.60
LogP ≤ 5	5.61
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)pentanoyl]-(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)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide (CID 135075003) is 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)pentanoyl]-(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)pentanoyl]-(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)pentanoyl]-(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)CC.

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

The InChIKey is CUPKQLKWLXHSPJ-JGPFSSMWSA-N. The full InChI is InChI=1S/C31H42BrN3O5/c1-8-21(5)28(34-27(36)9-2)31(38)35(18-20(3)4)19-26(39-6)29(40-7)24-15-10-11-16-25(24)33-30(37)22-13-12-14-23(32)17-22/h9-17,20-21,26,28-29H,2,8,18-19H2,1,3-7H3,(H,33,37)(H,34,36)/t21?,26-,28+,29-/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)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide?

3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[[(2S)-3-methyl-2-(prop-2-enoylamino)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide has a molecular weight of 616.60 g/mol, XLogP of 5.61, 15 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)pentanoyl]-(2-methylpropyl)amino]propyl]phenyl]benzamide is sourced from PubChem (CID 135075003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).