(2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C30H35Cl2N3O5S — CID 125090641

About (2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125090641) has the molecular formula C30H35Cl2N3O5S and a molecular weight of 620.60 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125090641
• Molecular Formula: C30H35Cl2N3O5S
• Molecular Weight: 620.60 g/mol
• Exact Mass: 619.17
• IUPAC Name: (2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C30H35Cl2N3O5S/c1-30(2,3)33-29(37)27(15-21-10-7-6-8-11-21)34(19-22-12-9-13-26(14-22)40-4)28(36)20-35(41(5,38)39)25-17-23(31)16-24(32)18-25/h6-14,16-18,27H,15,19-20H2,1-5H3,(H,33,37)/t27-/m1/s1
• InChIKey: HSESCXUELKXLLO-HHHXNRCGSA-N
• XLogP: 5.32
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 125090641) is (2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1.

What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is HSESCXUELKXLLO-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35Cl2N3O5S/c1-30(2,3)33-29(37)27(15-21-10-7-6-8-11-21)34(19-22-12-9-13-26(14-22)40-4)28(36)20-35(41(5,38)39)25-17-23(31)16-24(32)18-25/h6-14,16-18,27H,15,19-20H2,1-5H3,(H,33,37)/t27-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 620.60 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125090641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).