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

C40H57N7O7 — CID 155794810

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

methyl (E)-4-[[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]amino]-4-oxobut-2-enoate (PubChem CID 155794810) has the molecular formula C40H57N7O7 and a molecular weight of 747.94 g/mol. Its IUPAC name is methyl (E)-4-[[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]amino]-4-oxobut-2-enoate
• PubChem CID: 155794810
• Molecular Formula: C40H57N7O7
• Molecular Weight: 747.94 g/mol
• Exact Mass: 747.43
• IUPAC Name: methyl (E)-4-[[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]amino]-4-oxobut-2-enoate
• SMILES: COC(=O)/C=C/C(=O)NC1CCN(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/C40H57N7O7/c1-27(2)24-33(46-39(52)34(26-29-14-8-5-9-15-29)45-37(50)31(42)25-28-12-6-4-7-13-28)38(51)44-32(16-10-11-21-41)40(53)47-22-19-30(20-23-47)43-35(48)17-18-36(49)54-3/h4-9,12-15,17-18,27,30-34H,10-11,16,19-26,41-42H2,1-3H3,(H,43,48)(H,44,51)(H,45,50)(H,46,52)/b18-17+/t31-,32-,33-,34-/m1/s1
• InChIKey: NWPAQJUGUHPNRE-FVLMKEALSA-N
• XLogP: 1.26
• TPSA: 215.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.94
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	6
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-[[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]amino]-4-oxobut-2-enoate?

The IUPAC name of methyl (E)-4-[[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]amino]-4-oxobut-2-enoate (CID 155794810) is methyl (E)-4-[[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]amino]-4-oxobut-2-enoate.

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

The canonical SMILES for methyl (E)-4-[[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]amino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NC1CCN(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-[[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]amino]-4-oxobut-2-enoate?

The InChIKey is NWPAQJUGUHPNRE-FVLMKEALSA-N. The full InChI is InChI=1S/C40H57N7O7/c1-27(2)24-33(46-39(52)34(26-29-14-8-5-9-15-29)45-37(50)31(42)25-28-12-6-4-7-13-28)38(51)44-32(16-10-11-21-41)40(53)47-22-19-30(20-23-47)43-35(48)17-18-36(49)54-3/h4-9,12-15,17-18,27,30-34H,10-11,16,19-26,41-42H2,1-3H3,(H,43,48)(H,44,51)(H,45,50)(H,46,52)/b18-17+/t31-,32-,33-,34-/m1/s1.

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

methyl (E)-4-[[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]amino]-4-oxobut-2-enoate has a molecular weight of 747.94 g/mol, XLogP of 1.26, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 155794810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).