N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide

C33H43N3O5S — CID 133198148

About N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133198148) has the molecular formula C33H43N3O5S and a molecular weight of 593.79 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133198148
• Molecular Formula: C33H43N3O5S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.29
• IUPAC Name: N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C33H43N3O5S/c1-24(2)28-18-11-12-19-29(28)36(42(7,39)40)23-31(37)35(22-26-16-13-17-27(20-26)41-6)30(32(38)34-33(3,4)5)21-25-14-9-8-10-15-25/h8-20,24,30H,21-23H2,1-7H3,(H,34,38)
• InChIKey: KFQBUJKHYVCMHN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (CID 133198148) is N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is KFQBUJKHYVCMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5S/c1-24(2)28-18-11-12-19-29(28)36(42(7,39)40)23-31(37)35(22-26-16-13-17-27(20-26)41-6)30(32(38)34-33(3,4)5)21-25-14-9-8-10-15-25/h8-20,24,30H,21-23H2,1-7H3,(H,34,38).

What are the key properties of N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?

N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 593.79 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133198148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).