(2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide

C50H57N7O8S3 — CID 11029452

About (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide

(2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide (PubChem CID 11029452) has the molecular formula C50H57N7O8S3 and a molecular weight of 980.25 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide
• PubChem CID: 11029452
• Molecular Formula: C50H57N7O8S3
• Molecular Weight: 980.25 g/mol
• Exact Mass: 979.34
• IUPAC Name: (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(O)c2nccs2)c(C)c1C
• InChI: InChI=1S/C50H57N7O8S3/c1-33-29-44(65-4)34(2)35(3)46(33)68(63,64)57-50(51)53-26-14-21-41(45(58)49-52-27-28-66-49)54-47(59)42(30-37-22-24-40(25-23-37)39-19-12-7-13-20-39)55-48(60)43(31-36-15-8-5-9-16-36)56-67(61,62)32-38-17-10-6-11-18-38/h5-13,15-20,22-25,27-29,41-43,45,56,58H,14,21,26,30-32H2,1-4H3,(H,54,59)(H,55,60)(H3,51,53,57)/t41-,42-,43+,45?/m0/s1
• InChIKey: SNFXBBVCPHVVAA-MXMMTAPQSA-N
• XLogP: 5.79
• TPSA: 231.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	980.25
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide?

The IUPAC name of (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide (CID 11029452) is (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(O)c2nccs2)c(C)c1C.

What is the InChIKey of (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide?

The InChIKey is SNFXBBVCPHVVAA-MXMMTAPQSA-N. The full InChI is InChI=1S/C50H57N7O8S3/c1-33-29-44(65-4)34(2)35(3)46(33)68(63,64)57-50(51)53-26-14-21-41(45(58)49-52-27-28-66-49)54-47(59)42(30-37-22-24-40(25-23-37)39-19-12-7-13-20-39)55-48(60)43(31-36-15-8-5-9-16-36)56-67(61,62)32-38-17-10-6-11-18-38/h5-13,15-20,22-25,27-29,41-43,45,56,58H,14,21,26,30-32H2,1-4H3,(H,54,59)(H,55,60)(H3,51,53,57)/t41-,42-,43+,45?/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide?

(2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide has a molecular weight of 980.25 g/mol, XLogP of 5.79, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide is sourced from PubChem (CID 11029452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).