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

C50H55N7O8S3 — CID 11018523

About (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-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-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide (PubChem CID 11018523) has the molecular formula C50H55N7O8S3 and a molecular weight of 978.23 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-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-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide
• PubChem CID: 11018523
• Molecular Formula: C50H55N7O8S3
• Molecular Weight: 978.23 g/mol
• Exact Mass: 977.33
• IUPAC Name: (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-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](Cc2cccc(-c3ccccc3)c2)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)c2nccs2)c(C)c1C
• InChI: InChI=1S/C50H55N7O8S3/c1-33-28-44(65-4)34(2)35(3)46(33)68(63,64)57-50(51)53-25-15-24-41(45(58)49-52-26-27-66-49)54-47(59)42(31-38-20-14-23-40(29-38)39-21-12-7-13-22-39)55-48(60)43(30-36-16-8-5-9-17-36)56-67(61,62)32-37-18-10-6-11-19-37/h5-14,16-23,26-29,41-43,56H,15,24-25,30-32H2,1-4H3,(H,54,59)(H,55,60)(H3,51,53,57)/t41-,42-,43+/m0/s1
• InChIKey: HEVABWPTASQXOH-KWDKOVGYSA-N
• XLogP: 5.94
• TPSA: 228.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.23
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
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-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-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-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide (CID 11018523) is (2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-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-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-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-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-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](Cc2cccc(-c3ccccc3)c2)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-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide?

The InChIKey is HEVABWPTASQXOH-KWDKOVGYSA-N. The full InChI is InChI=1S/C50H55N7O8S3/c1-33-28-44(65-4)34(2)35(3)46(33)68(63,64)57-50(51)53-25-15-24-41(45(58)49-52-26-27-66-49)54-47(59)42(31-38-20-14-23-40(29-38)39-21-12-7-13-22-39)55-48(60)43(30-36-16-8-5-9-17-36)56-67(61,62)32-37-18-10-6-11-19-37/h5-14,16-23,26-29,41-43,56H,15,24-25,30-32H2,1-4H3,(H,54,59)(H,55,60)(H3,51,53,57)/t41-,42-,43+/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-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-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-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide has a molecular weight of 978.23 g/mol, XLogP of 5.94, 22 rotatable bonds, 5 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-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide is sourced from PubChem (CID 11018523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).