N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide

C28H41N3O5S — CID 125068752

About N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 125068752) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
• PubChem CID: 125068752
• Molecular Formula: C28H41N3O5S
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.28
• IUPAC Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
• InChI: InChI=1S/C28H41N3O5S/c1-8-21(3)29-28(33)23(5)30(19-24-14-16-25(36-6)17-15-24)27(32)13-10-18-31(37(7,34)35)26-12-9-11-20(2)22(26)4/h9,11-12,14-17,21,23H,8,10,13,18-19H2,1-7H3,(H,29,33)/t21-,23-/m0/s1
• InChIKey: BJIRBKJFNSKJDO-GMAHTHKFSA-N
• XLogP: 4.19
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide (CID 125068752) is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?

The InChIKey is BJIRBKJFNSKJDO-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-8-21(3)29-28(33)23(5)30(19-24-14-16-25(36-6)17-15-24)27(32)13-10-18-31(37(7,34)35)26-12-9-11-20(2)22(26)4/h9,11-12,14-17,21,23H,8,10,13,18-19H2,1-7H3,(H,29,33)/t21-,23-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 531.72 g/mol, XLogP of 4.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 125068752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).