(2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

C27H32BrN3O4S — CID 125112310

About (2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125112310) has the molecular formula C27H32BrN3O4S and a molecular weight of 574.54 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
• PubChem CID: 125112310
• Molecular Formula: C27H32BrN3O4S
• Molecular Weight: 574.54 g/mol
• Exact Mass: 573.13
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
• InChI: InChI=1S/C27H32BrN3O4S/c1-5-19(2)29-27(33)20(3)30(17-21-13-15-23(28)16-14-21)26(32)18-31(36(4,34)35)25-12-8-10-22-9-6-7-11-24(22)25/h6-16,19-20H,5,17-18H2,1-4H3,(H,29,33)/t19-,20+/m1/s1
• InChIKey: YOQMMWZEUXJGIW-UXHICEINSA-N
• XLogP: 4.70
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125112310) is (2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The InChIKey is YOQMMWZEUXJGIW-UXHICEINSA-N. The full InChI is InChI=1S/C27H32BrN3O4S/c1-5-19(2)29-27(33)20(3)30(17-21-13-15-23(28)16-14-21)26(32)18-31(36(4,34)35)25-12-8-10-22-9-6-7-11-24(22)25/h6-16,19-20H,5,17-18H2,1-4H3,(H,29,33)/t19-,20+/m1/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

(2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 574.54 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125112310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).