[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate

C31H35N3O4 — CID 59745029

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate (PubChem CID 59745029) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 59745029
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate
• SMILES: N[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1
• InChI: InChI=1S/C31H35N3O4/c32-27(21-25-13-5-2-6-14-25)29(36)33-31(19-20-31)30(37)38-34-28(35)22-26-17-15-24(16-18-26)12-8-7-11-23-9-3-1-4-10-23/h1-6,9-10,13-18,27H,7-8,11-12,19-22,32H2,(H,33,36)(H,34,35)/t27-/m0/s1
• InChIKey: PRKIQILTPBTXDR-MHZLTWQESA-N
• XLogP: 3.59
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate (CID 59745029) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate is N[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.

What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate?

The InChIKey is PRKIQILTPBTXDR-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35N3O4/c32-27(21-25-13-5-2-6-14-25)29(36)33-31(19-20-31)30(37)38-34-28(35)22-26-17-15-24(16-18-26)12-8-7-11-23-9-3-1-4-10-23/h1-6,9-10,13-18,27H,7-8,11-12,19-22,32H2,(H,33,36)(H,34,35)/t27-/m0/s1.

What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate?

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 3.59, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 59745029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).