S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate

C45H60N10O9S — CID 146265233

About S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate

S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate (PubChem CID 146265233) has the molecular formula C45H60N10O9S and a molecular weight of 917.10 g/mol. Its IUPAC name is S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate.

Molecular Properties

• Compound Name: S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate
• PubChem CID: 146265233
• Molecular Formula: C45H60N10O9S
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.43
• IUPAC Name: S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Sc1ccccc1
• InChI: InChI=1S/C45H60N10O9S/c1-26(2)22-34(51-28(4)56)41(61)54-35(23-30-17-19-31(57)20-18-30)42(62)52-33(16-11-21-49-45(47)48)40(60)50-27(3)39(59)53-36(25-38(46)58)43(63)55-37(24-29-12-7-5-8-13-29)44(64)65-32-14-9-6-10-15-32/h5-10,12-15,17-20,26-27,33-37,57H,11,16,21-25H2,1-4H3,(H2,46,58)(H,50,60)(H,51,56)(H,52,62)(H,53,59)(H,54,61)(H,55,63)(H4,47,48,49)/t27-,33-,34-,35-,36-,37-/m0/s1
• InChIKey: CAIJOFUXSLDJSC-QJSKOQLASA-N
• XLogP: 0.42
• TPSA: 319.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.10
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	10
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate?

The IUPAC name of S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate (CID 146265233) is S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate.

What is the SMILES notation for S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate?

The canonical SMILES for S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Sc1ccccc1.

What is the InChIKey of S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate?

The InChIKey is CAIJOFUXSLDJSC-QJSKOQLASA-N. The full InChI is InChI=1S/C45H60N10O9S/c1-26(2)22-34(51-28(4)56)41(61)54-35(23-30-17-19-31(57)20-18-30)42(62)52-33(16-11-21-49-45(47)48)40(60)50-27(3)39(59)53-36(25-38(46)58)43(63)55-37(24-29-12-7-5-8-13-29)44(64)65-32-14-9-6-10-15-32/h5-10,12-15,17-20,26-27,33-37,57H,11,16,21-25H2,1-4H3,(H2,46,58)(H,50,60)(H,51,56)(H,52,62)(H,53,59)(H,54,61)(H,55,63)(H4,47,48,49)/t27-,33-,34-,35-,36-,37-/m0/s1.

What are the key properties of S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate?

S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate has a molecular weight of 917.10 g/mol, XLogP of 0.42, 25 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-phenyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanethioate is sourced from PubChem (CID 146265233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).