(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

C23H27BrCl2N2O3 — CID 100732124

About (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100732124) has the molecular formula C23H27BrCl2N2O3 and a molecular weight of 530.29 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
• PubChem CID: 100732124
• Molecular Formula: C23H27BrCl2N2O3
• Molecular Weight: 530.29 g/mol
• Exact Mass: 528.06
• IUPAC Name: (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Br)cc1
• InChI: InChI=1S/C23H27BrCl2N2O3/c1-4-15(3)27-23(30)21(5-2)28(13-16-6-11-19(25)20(26)12-16)22(29)14-31-18-9-7-17(24)8-10-18/h6-12,15,21H,4-5,13-14H2,1-3H3,(H,27,30)/t15-,21+/m1/s1
• InChIKey: HOFSELMBZGGQRP-VFNWGFHPSA-N
• XLogP: 5.86
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.29
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The IUPAC name of (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100732124) is (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

What is the SMILES notation for (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The canonical SMILES for (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Br)cc1.

What is the InChIKey of (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The InChIKey is HOFSELMBZGGQRP-VFNWGFHPSA-N. The full InChI is InChI=1S/C23H27BrCl2N2O3/c1-4-15(3)27-23(30)21(5-2)28(13-16-6-11-19(25)20(26)12-16)22(29)14-31-18-9-7-17(24)8-10-18/h6-12,15,21H,4-5,13-14H2,1-3H3,(H,27,30)/t15-,21+/m1/s1.

What are the key properties of (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?

(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 530.29 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100732124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).