ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate

C33H43N3O6S — CID 6478626

About ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6478626) has the molecular formula C33H43N3O6S and a molecular weight of 609.79 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate
• PubChem CID: 6478626
• Molecular Formula: C33H43N3O6S
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.29
• IUPAC Name: ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)SCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C33H43N3O6S/c1-4-42-31(39)18-16-27(15-17-30(34)38)35-32(40)26(20-24-11-7-5-8-12-24)21-29(37)28(19-23(2)3)36-33(41)43-22-25-13-9-6-10-14-25/h5-14,16,18,23,26-28H,4,15,17,19-22H2,1-3H3,(H2,34,38)(H,35,40)(H,36,41)/b18-16+/t26-,27+,28+/m1/s1
• InChIKey: GFCDJOSRIBJPPT-AKBJHRGISA-N
• XLogP: 4.73
• TPSA: 144.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate?

The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate (CID 6478626) is ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate.

What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate?

The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)SCc1ccccc1)Cc1ccccc1.

What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate?

The InChIKey is GFCDJOSRIBJPPT-AKBJHRGISA-N. The full InChI is InChI=1S/C33H43N3O6S/c1-4-42-31(39)18-16-27(15-17-30(34)38)35-32(40)26(20-24-11-7-5-8-12-24)21-29(37)28(19-23(2)3)36-33(41)43-22-25-13-9-6-10-14-25/h5-14,16,18,23,26-28H,4,15,17,19-22H2,1-3H3,(H2,34,38)(H,35,40)(H,36,41)/b18-16+/t26-,27+,28+/m1/s1.

What are the key properties of ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate?

ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 609.79 g/mol, XLogP of 4.73, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-5-(benzylsulfanylcarbonylamino)-7-methyl-4-oxooctanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6478626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).