ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate

C25H36N4O8 — CID 16724135

About ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (PubChem CID 16724135) has the molecular formula C25H36N4O8 and a molecular weight of 520.58 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
• PubChem CID: 16724135
• Molecular Formula: C25H36N4O8
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.25
• IUPAC Name: ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C
• InChI: InChI=1S/C25H36N4O8/c1-5-37-21(33)12-10-16(9-11-20(26)32)27-24(35)18(13-30)28-25(36)22(14(2)3)29-23(34)17-7-6-8-19(31)15(17)4/h6-8,10,12,14,16,18,22,30-31H,5,9,11,13H2,1-4H3,(H2,26,32)(H,27,35)(H,28,36)(H,29,34)/b12-10+/t16-,18-,22-/m0/s1
• InChIKey: SMQOJKBZSZVJGW-XDMQIOAUSA-N
• XLogP: -0.20
• TPSA: 197.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
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 ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?

The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (CID 16724135) is ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.

What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?

The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C.

What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?

The InChIKey is SMQOJKBZSZVJGW-XDMQIOAUSA-N. The full InChI is InChI=1S/C25H36N4O8/c1-5-37-21(33)12-10-16(9-11-20(26)32)27-24(35)18(13-30)28-25(36)22(14(2)3)29-23(34)17-7-6-8-19(31)15(17)4/h6-8,10,12,14,16,18,22,30-31H,5,9,11,13H2,1-4H3,(H2,26,32)(H,27,35)(H,28,36)(H,29,34)/b12-10+/t16-,18-,22-/m0/s1.

What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?

ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 520.58 g/mol, XLogP of -0.20, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 16724135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).