(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

C27H31BrN2O3 — CID 100538212

About (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100538212) has the molecular formula C27H31BrN2O3 and a molecular weight of 511.46 g/mol. Its IUPAC name is (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
• PubChem CID: 100538212
• Molecular Formula: C27H31BrN2O3
• Molecular Weight: 511.46 g/mol
• Exact Mass: 510.15
• IUPAC Name: (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc2ccccc2c1Br
• InChI: InChI=1S/C27H31BrN2O3/c1-5-19(3)29-27(32)20(4)30(16-21-10-8-9-18(2)15-21)25(31)17-33-24-14-13-22-11-6-7-12-23(22)26(24)28/h6-15,19-20H,5,16-17H2,1-4H3,(H,29,32)/t19-,20+/m0/s1
• InChIKey: GCHQVGCBYMNAGK-VQTJNVASSA-N
• XLogP: 5.62
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The IUPAC name of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100538212) is (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

What is the SMILES notation for (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The canonical SMILES for (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc2ccccc2c1Br.

What is the InChIKey of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The InChIKey is GCHQVGCBYMNAGK-VQTJNVASSA-N. The full InChI is InChI=1S/C27H31BrN2O3/c1-5-19(3)29-27(32)20(4)30(16-21-10-8-9-18(2)15-21)25(31)17-33-24-14-13-22-11-6-7-12-23(22)26(24)28/h6-15,19-20H,5,16-17H2,1-4H3,(H,29,32)/t19-,20+/m0/s1.

What are the key properties of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 511.46 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100538212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).