methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate

C39H55N7O7 — CID 155783428

About methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate

methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate (PubChem CID 155783428) has the molecular formula C39H55N7O7 and a molecular weight of 733.91 g/mol. Its IUPAC name is methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate
• PubChem CID: 155783428
• Molecular Formula: C39H55N7O7
• Molecular Weight: 733.91 g/mol
• Exact Mass: 733.42
• IUPAC Name: methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate
• SMILES: COC(=O)/C=C/C(=O)N1CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)CC1
• InChI: InChI=1S/C39H55N7O7/c1-27(2)24-32(44-38(51)33(26-29-14-8-5-9-15-29)43-36(49)30(41)25-28-12-6-4-7-13-28)37(50)42-31(16-10-11-19-40)39(52)46-22-20-45(21-23-46)34(47)17-18-35(48)53-3/h4-9,12-15,17-18,27,30-33H,10-11,16,19-26,40-41H2,1-3H3,(H,42,50)(H,43,49)(H,44,51)/b18-17+/t30-,31-,32-,33-/m1/s1
• InChIKey: ABSIZTNFJNAGBH-XONDCUECSA-N
• XLogP: 0.83
• TPSA: 206.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.91
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate?

The IUPAC name of methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate (CID 155783428) is methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate.

What is the SMILES notation for methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate?

The canonical SMILES for methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)N1CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)CC1.

What is the InChIKey of methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate?

The InChIKey is ABSIZTNFJNAGBH-XONDCUECSA-N. The full InChI is InChI=1S/C39H55N7O7/c1-27(2)24-32(44-38(51)33(26-29-14-8-5-9-15-29)43-36(49)30(41)25-28-12-6-4-7-13-28)37(50)42-31(16-10-11-19-40)39(52)46-22-20-45(21-23-46)34(47)17-18-35(48)53-3/h4-9,12-15,17-18,27,30-33H,10-11,16,19-26,40-41H2,1-3H3,(H,42,50)(H,43,49)(H,44,51)/b18-17+/t30-,31-,32-,33-/m1/s1.

What are the key properties of methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate?

methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate has a molecular weight of 733.91 g/mol, XLogP of 0.83, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 155783428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).