(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide

C27H39N3O5S — CID 100620685

About (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide (PubChem CID 100620685) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
• PubChem CID: 100620685
• Molecular Formula: C27H39N3O5S
• Molecular Weight: 517.69 g/mol
• Exact Mass: 517.26
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
• InChI: InChI=1S/C27H39N3O5S/c1-8-20(4)28-27(32)21(5)29(17-22-13-15-23(35-6)16-14-22)26(31)18-30(36(7,33)34)25-12-10-9-11-24(25)19(2)3/h9-16,19-21H,8,17-18H2,1-7H3,(H,28,32)/t20-,21+/m0/s1
• InChIKey: MNZWCCUCBORBAH-LEWJYISDSA-N
• XLogP: 3.92
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.69
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide (CID 100620685) is (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide.

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

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide?

The InChIKey is MNZWCCUCBORBAH-LEWJYISDSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-8-20(4)28-27(32)21(5)29(17-22-13-15-23(35-6)16-14-22)26(31)18-30(36(7,33)34)25-12-10-9-11-24(25)19(2)3/h9-16,19-21H,8,17-18H2,1-7H3,(H,28,32)/t20-,21+/m0/s1.

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

(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide has a molecular weight of 517.69 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100620685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).