N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

C33H42ClN3O5S — CID 125090893

About N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 125090893) has the molecular formula C33H42ClN3O5S and a molecular weight of 628.24 g/mol. Its IUPAC name is N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
• PubChem CID: 125090893
• Molecular Formula: C33H42ClN3O5S
• Molecular Weight: 628.24 g/mol
• Exact Mass: 627.25
• IUPAC Name: N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C33H42ClN3O5S/c1-24-28(34)17-11-18-29(24)37(43(6,40)41)20-12-19-31(38)36(23-26-15-10-16-27(21-26)42-5)30(32(39)35-33(2,3)4)22-25-13-8-7-9-14-25/h7-11,13-18,21,30H,12,19-20,22-23H2,1-6H3,(H,35,39)/t30-/m1/s1
• InChIKey: ICEQVIOLPTWVHI-SSEXGKCCSA-N
• XLogP: 5.76
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.24
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

The IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (CID 125090893) is N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

What is the SMILES notation for N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

The canonical SMILES for N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is COc1cccc(CN(C(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1.

What is the InChIKey of N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

The InChIKey is ICEQVIOLPTWVHI-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H42ClN3O5S/c1-24-28(34)17-11-18-29(24)37(43(6,40)41)20-12-19-31(38)36(23-26-15-10-16-27(21-26)42-5)30(32(39)35-33(2,3)4)22-25-13-8-7-9-14-25/h7-11,13-18,21,30H,12,19-20,22-23H2,1-6H3,(H,35,39)/t30-/m1/s1.

What are the key properties of N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 628.24 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 125090893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).