4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide

C38H51N3O3 — CID 127025119

About 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 127025119) has the molecular formula C38H51N3O3 and a molecular weight of 597.84 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 127025119
• Molecular Formula: C38H51N3O3
• Molecular Weight: 597.84 g/mol
• Exact Mass: 597.39
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide
• SMILES: CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(-c3ccccc3)c2)cc1)NC(=O)C1CCC(CN)CC1
• InChI: InChI=1S/C38H51N3O3/c1-2-3-4-5-6-10-24-40-38(43)36(41-37(42)33-20-16-30(27-39)17-21-33)26-29-18-22-35(23-19-29)44-28-31-12-11-15-34(25-31)32-13-8-7-9-14-32/h7-9,11-15,18-19,22-23,25,30,33,36H,2-6,10,16-17,20-21,24,26-28,39H2,1H3,(H,40,43)(H,41,42)/t30?,33?,36-/m0/s1
• InChIKey: LRYNGGMFNCGTJT-XCRUPADXSA-N
• XLogP: 7.20
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.84
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide (CID 127025119) is 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide is CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(-c3ccccc3)c2)cc1)NC(=O)C1CCC(CN)CC1.

What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is LRYNGGMFNCGTJT-XCRUPADXSA-N. The full InChI is InChI=1S/C38H51N3O3/c1-2-3-4-5-6-10-24-40-38(43)36(41-37(42)33-20-16-30(27-39)17-21-33)26-29-18-22-35(23-19-29)44-28-31-12-11-15-34(25-31)32-13-8-7-9-14-32/h7-9,11-15,18-19,22-23,25,30,33,36H,2-6,10,16-17,20-21,24,26-28,39H2,1H3,(H,40,43)(H,41,42)/t30?,33?,36-/m0/s1.

What are the key properties of 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide?

4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 597.84 g/mol, XLogP of 7.20, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-1-(octylamino)-1-oxo-3-[4-[(3-phenylphenyl)methoxy]phenyl]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 127025119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).