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

C45H55N7O8S3 — CID 10855012

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

(2S)-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanamide (PubChem CID 10855012) has the molecular formula C45H55N7O8S3 and a molecular weight of 918.18 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanamide
• PubChem CID: 10855012
• Molecular Formula: C45H55N7O8S3
• Molecular Weight: 918.18 g/mol
• Exact Mass: 917.33
• IUPAC Name: (2S)-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(O)c2nccs2)c(C)c1C
• InChI: InChI=1S/C45H55N7O8S3/c1-30-27-39(60-4)31(2)32(3)41(30)63(58,59)52-45(46)48-24-14-21-36(40(53)44-47-25-26-61-44)49-42(54)37(23-22-33-15-8-5-9-16-33)50-43(55)38(28-34-17-10-6-11-18-34)51-62(56,57)29-35-19-12-7-13-20-35/h5-13,15-20,25-27,36-38,40,51,53H,14,21-24,28-29H2,1-4H3,(H,49,54)(H,50,55)(H3,46,48,52)/t36-,37-,38+,40?/m0/s1
• InChIKey: MXBXTNUYGZGHPN-ZAKLGYFBSA-N
• XLogP: 4.52
• TPSA: 231.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.18
LogP ≤ 5	4.52
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 (2S)-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanamide?

The IUPAC name of (2S)-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanamide (CID 10855012) is (2S)-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanamide.

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

The canonical SMILES for (2S)-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanamide is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(O)c2nccs2)c(C)c1C.

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

The InChIKey is MXBXTNUYGZGHPN-ZAKLGYFBSA-N. The full InChI is InChI=1S/C45H55N7O8S3/c1-30-27-39(60-4)31(2)32(3)41(30)63(58,59)52-45(46)48-24-14-21-36(40(53)44-47-25-26-61-44)49-42(54)37(23-22-33-15-8-5-9-16-33)50-43(55)38(28-34-17-10-6-11-18-34)51-62(56,57)29-35-19-12-7-13-20-35/h5-13,15-20,25-27,36-38,40,51,53H,14,21-24,28-29H2,1-4H3,(H,49,54)(H,50,55)(H3,46,48,52)/t36-,37-,38+,40?/m0/s1.

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

(2S)-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanamide has a molecular weight of 918.18 g/mol, XLogP of 4.52, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanamide is sourced from PubChem (CID 10855012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).