5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

C52H65N11O11 — CID 170169275

About 5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 170169275) has the molecular formula C52H65N11O11 and a molecular weight of 1020.16 g/mol. Its IUPAC name is 5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 170169275
• Molecular Formula: C52H65N11O11
• Molecular Weight: 1020.16 g/mol
• Exact Mass: 1019.49
• IUPAC Name: 5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CCCCNC(=O)/C=C/c2cccnc2)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)NCCOCCOCCOCCN=[N+]=[N-])cc1
• InChI: InChI=1S/C52H65N11O11/c1-37-10-5-6-14-42(37)62-52(71)58-41-19-16-39(17-20-41)35-47(65)59-43(15-7-8-25-55-46(64)22-18-40-13-9-24-54-36-40)50(69)60-44(21-23-48(66)67)51(70)61-45(34-38-11-3-2-4-12-38)49(68)56-26-28-72-30-32-74-33-31-73-29-27-57-63-53/h2-6,9-14,16-20,22,24,36,43-45H,7-8,15,21,23,25-35H2,1H3,(H,55,64)(H,56,68)(H,59,65)(H,60,69)(H,61,70)(H,66,67)(H2,58,62,71)/b22-18+
• InChIKey: ZRJRGUQCRLETAZ-RELWKKBWSA-N
• XLogP: 4.61
• TPSA: 313.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.16
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (CID 170169275) is 5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CCCCNC(=O)/C=C/c2cccnc2)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)NCCOCCOCCOCCN=[N+]=[N-])cc1.

What is the InChIKey of 5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The InChIKey is ZRJRGUQCRLETAZ-RELWKKBWSA-N. The full InChI is InChI=1S/C52H65N11O11/c1-37-10-5-6-14-42(37)62-52(71)58-41-19-16-39(17-20-41)35-47(65)59-43(15-7-8-25-55-46(64)22-18-40-13-9-24-54-36-40)50(69)60-44(21-23-48(66)67)51(70)61-45(34-38-11-3-2-4-12-38)49(68)56-26-28-72-30-32-74-33-31-73-29-27-57-63-53/h2-6,9-14,16-20,22,24,36,43-45H,7-8,15,21,23,25-35H2,1H3,(H,55,64)(H,56,68)(H,59,65)(H,60,69)(H,61,70)(H,66,67)(H2,58,62,71)/b22-18+.

What are the key properties of 5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1020.16 g/mol, XLogP of 4.61, 34 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 170169275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).