methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate

C16H27N5O6S — CID 162663542

About methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate

methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate (PubChem CID 162663542) has the molecular formula C16H27N5O6S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate
• PubChem CID: 162663542
• Molecular Formula: C16H27N5O6S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.17
• IUPAC Name: methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate
• SMILES: COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(N)=O
• InChI: InChI=1S/C16H27N5O6S/c1-9(20-16(26)10(17)6-7-28-3)15(25)21-11(14(18)24)8-19-12(22)4-5-13(23)27-2/h4-5,9-11H,6-8,17H2,1-3H3,(H2,18,24)(H,19,22)(H,20,26)(H,21,25)/b5-4+/t9-,10-,11-/m0/s1
• InChIKey: QSFBSCBZOWHSIR-PXYAPMMASA-N
• XLogP: -2.61
• TPSA: 182.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate?

The IUPAC name of methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate (CID 162663542) is methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate.

What is the SMILES notation for methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate?

The canonical SMILES for methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(N)=O.

What is the InChIKey of methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate?

The InChIKey is QSFBSCBZOWHSIR-PXYAPMMASA-N. The full InChI is InChI=1S/C16H27N5O6S/c1-9(20-16(26)10(17)6-7-28-3)15(25)21-11(14(18)24)8-19-12(22)4-5-13(23)27-2/h4-5,9-11H,6-8,17H2,1-3H3,(H2,18,24)(H,19,22)(H,20,26)(H,21,25)/b5-4+/t9-,10-,11-/m0/s1.

What are the key properties of methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate?

methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate has a molecular weight of 417.49 g/mol, XLogP of -2.61, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 162663542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).