[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate

C27H36Cl2N4O4 — CID 129081867

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate (PubChem CID 129081867) has the molecular formula C27H36Cl2N4O4 and a molecular weight of 551.52 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate
• PubChem CID: 129081867
• Molecular Formula: C27H36Cl2N4O4
• Molecular Weight: 551.52 g/mol
• Exact Mass: 550.21
• IUPAC Name: [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate
• SMILES: O=C(Cc1ccc(CCCCc2ccccc2)cc1)NOC(=O)CCNC(=O)[C@H](CCCCNCl)NCl
• InChI: InChI=1S/C27H36Cl2N4O4/c28-31-18-7-6-12-24(32-29)27(36)30-19-17-26(35)37-33-25(34)20-23-15-13-22(14-16-23)11-5-4-10-21-8-2-1-3-9-21/h1-3,8-9,13-16,24,31-32H,4-7,10-12,17-20H2,(H,30,36)(H,33,34)/t24-/m0/s1
• InChIKey: LUBZKVATQKLGGE-DEOSSOPVSA-N
• XLogP: 3.90
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate?

The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate (CID 129081867) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate.

What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate?

The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate is O=C(Cc1ccc(CCCCc2ccccc2)cc1)NOC(=O)CCNC(=O)[C@H](CCCCNCl)NCl.

What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate?

The InChIKey is LUBZKVATQKLGGE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36Cl2N4O4/c28-31-18-7-6-12-24(32-29)27(36)30-19-17-26(35)37-33-25(34)20-23-15-13-22(14-16-23)11-5-4-10-21-8-2-1-3-9-21/h1-3,8-9,13-16,24,31-32H,4-7,10-12,17-20H2,(H,30,36)(H,33,34)/t24-/m0/s1.

What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate?

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate has a molecular weight of 551.52 g/mol, XLogP of 3.90, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-bis(chloroamino)hexanoyl]amino]propanoate is sourced from PubChem (CID 129081867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).