(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]-3-(2-methylphenyl)-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide

C45H55N7O8S3 — CID 11029361

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]-3-(2-methylphenyl)-1-oxopropan-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]-3-(2-methylphenyl)-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide (PubChem CID 11029361) has the molecular formula C45H55N7O8S3 and a molecular weight of 918.18 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]-3-(2-methylphenyl)-1-oxopropan-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]-3-(2-methylphenyl)-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide
• PubChem CID: 11029361
• Molecular Formula: C45H55N7O8S3
• Molecular Weight: 918.18 g/mol
• Exact Mass: 917.33
• 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]-3-(2-methylphenyl)-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc2ccccc2C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(O)c2nccs2)c(C)c1C
• InChI: InChI=1S/C45H55N7O8S3/c1-29-15-12-13-20-35(29)27-37(50-43(55)38(26-33-16-8-6-9-17-33)51-62(56,57)28-34-18-10-7-11-19-34)42(54)49-36(40(53)44-47-23-24-61-44)21-14-22-48-45(46)52-63(58,59)41-30(2)25-39(60-5)31(3)32(41)4/h6-13,15-20,23-25,36-38,40,51,53H,14,21-22,26-28H2,1-5H3,(H,49,54)(H,50,55)(H3,46,48,52)/t36-,37-,38+,40?/m0/s1
• InChIKey: MRNMRLRFKJPERC-ZAKLGYFBSA-N
• XLogP: 4.44
• TPSA: 231.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.18
LogP ≤ 5	4.44
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]-3-(2-methylphenyl)-1-oxopropan-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]-3-(2-methylphenyl)-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide (CID 11029361) 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]-3-(2-methylphenyl)-1-oxopropan-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]-3-(2-methylphenyl)-1-oxopropan-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]-3-(2-methylphenyl)-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc2ccccc2C)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]-3-(2-methylphenyl)-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide?

The InChIKey is MRNMRLRFKJPERC-ZAKLGYFBSA-N. The full InChI is InChI=1S/C45H55N7O8S3/c1-29-15-12-13-20-35(29)27-37(50-43(55)38(26-33-16-8-6-9-17-33)51-62(56,57)28-34-18-10-7-11-19-34)42(54)49-36(40(53)44-47-23-24-61-44)21-14-22-48-45(46)52-63(58,59)41-30(2)25-39(60-5)31(3)32(41)4/h6-13,15-20,23-25,36-38,40,51,53H,14,21-22,26-28H2,1-5H3,(H,49,54)(H,50,55)(H3,46,48,52)/t36-,37-,38+,40?/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]-3-(2-methylphenyl)-1-oxopropan-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]-3-(2-methylphenyl)-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide has a molecular weight of 918.18 g/mol, XLogP of 4.44, 21 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]-3-(2-methylphenyl)-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide is sourced from PubChem (CID 11029361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).