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

C32H40ClN3O5S — CID 125100618

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

N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 125100618) has the molecular formula C32H40ClN3O5S and a molecular weight of 614.21 g/mol. Its IUPAC name is N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-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-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
• PubChem CID: 125100618
• Molecular Formula: C32H40ClN3O5S
• Molecular Weight: 614.21 g/mol
• Exact Mass: 613.24
• IUPAC Name: N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C32H40ClN3O5S/c1-32(2,3)34-31(38)29(21-24-12-7-6-8-13-24)35(23-25-14-9-17-28(20-25)41-4)30(37)18-11-19-36(42(5,39)40)27-16-10-15-26(33)22-27/h6-10,12-17,20,22,29H,11,18-19,21,23H2,1-5H3,(H,34,38)/t29-/m1/s1
• InChIKey: SYIBQTSVZIVPOQ-GDLZYMKVSA-N
• XLogP: 5.45
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.21
LogP ≤ 5	5.45
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-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-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (CID 125100618) is N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-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-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-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is COc1cccc(CN(C(=O)CCCN(c2cccc(Cl)c2)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-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

The InChIKey is SYIBQTSVZIVPOQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H40ClN3O5S/c1-32(2,3)34-31(38)29(21-24-12-7-6-8-13-24)35(23-25-14-9-17-28(20-25)41-4)30(37)18-11-19-36(42(5,39)40)27-16-10-15-26(33)22-27/h6-10,12-17,20,22,29H,11,18-19,21,23H2,1-5H3,(H,34,38)/t29-/m1/s1.

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

N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 614.21 g/mol, XLogP of 5.45, 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-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 125100618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).