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

C18H31N5O6S — CID 162669655

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

methyl (E)-4-[[(2S)-3-amino-2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate (PubChem CID 162669655) has the molecular formula C18H31N5O6S and a molecular weight of 445.54 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-3-amino-2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[[(2S)-3-amino-2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate
• PubChem CID: 162669655
• Molecular Formula: C18H31N5O6S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.20
• IUPAC Name: methyl (E)-4-[[(2S)-3-amino-2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate
• SMILES: CCCC(NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(N)=O
• InChI: InChI=1S/C18H31N5O6S/c1-4-5-12(22-17(27)11(19)8-9-30-3)18(28)23-13(16(20)26)10-21-14(24)6-7-15(25)29-2/h6-7,11-13H,4-5,8-10,19H2,1-3H3,(H2,20,26)(H,21,24)(H,22,27)(H,23,28)/b7-6+/t11-,12?,13-/m0/s1
• InChIKey: IFGGIZHNGBIWMV-BKPPUPKMSA-N
• XLogP: -1.83
• TPSA: 182.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	-1.83
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-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate?

The IUPAC name of methyl (E)-4-[[(2S)-3-amino-2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate (CID 162669655) is methyl (E)-4-[[(2S)-3-amino-2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate.

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

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

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

The InChIKey is IFGGIZHNGBIWMV-BKPPUPKMSA-N. The full InChI is InChI=1S/C18H31N5O6S/c1-4-5-12(22-17(27)11(19)8-9-30-3)18(28)23-13(16(20)26)10-21-14(24)6-7-15(25)29-2/h6-7,11-13H,4-5,8-10,19H2,1-3H3,(H2,20,26)(H,21,24)(H,22,27)(H,23,28)/b7-6+/t11-,12?,13-/m0/s1.

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

methyl (E)-4-[[(2S)-3-amino-2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate has a molecular weight of 445.54 g/mol, XLogP of -1.83, 14 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-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 162669655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).