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

C27H31BrN2O4 — CID 100606258

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

(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 100606258) has the molecular formula C27H31BrN2O4 and a molecular weight of 527.46 g/mol. Its IUPAC name is (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
• PubChem CID: 100606258
• Molecular Formula: C27H31BrN2O4
• Molecular Weight: 527.46 g/mol
• Exact Mass: 526.15
• IUPAC Name: (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc2ccccc2c1Br
• InChI: InChI=1S/C27H31BrN2O4/c1-5-18(2)29-27(32)19(3)30(16-20-9-8-11-22(15-20)33-4)25(31)17-34-24-14-13-21-10-6-7-12-23(21)26(24)28/h6-15,18-19H,5,16-17H2,1-4H3,(H,29,32)/t18-,19-/m1/s1
• InChIKey: YEZDPJIMOHQLGA-RTBURBONSA-N
• XLogP: 5.32
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 100606258) is (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

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

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

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

The InChIKey is YEZDPJIMOHQLGA-RTBURBONSA-N. The full InChI is InChI=1S/C27H31BrN2O4/c1-5-18(2)29-27(32)19(3)30(16-20-9-8-11-22(15-20)33-4)25(31)17-34-24-14-13-21-10-6-7-12-23(21)26(24)28/h6-15,18-19H,5,16-17H2,1-4H3,(H,29,32)/t18-,19-/m1/s1.

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

(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 527.46 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 100606258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).