methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate

C32H38N2O3 — CID 118727684

About methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate

methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate (PubChem CID 118727684) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate
• PubChem CID: 118727684
• Molecular Formula: C32H38N2O3
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.29
• IUPAC Name: methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate
• SMILES: CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(CCC(=O)OC)cc2)cc1
• InChI: InChI=1S/C32H38N2O3/c1-4-22(2)30(33)21-34(32(36)29-20-28(29)26-8-6-5-7-9-26)27-17-15-25(16-18-27)24-13-10-23(11-14-24)12-19-31(35)37-3/h5-11,13-18,22,28-30H,4,12,19-21,33H2,1-3H3/t22-,28-,29+,30+/m0/s1
• InChIKey: WKTWKTCWMNATNZ-NQIRKQEASA-N
• XLogP: 5.97
• TPSA: 72.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate?

The IUPAC name of methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate (CID 118727684) is methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate?

The canonical SMILES for methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate is CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(CCC(=O)OC)cc2)cc1.

What is the InChIKey of methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate?

The InChIKey is WKTWKTCWMNATNZ-NQIRKQEASA-N. The full InChI is InChI=1S/C32H38N2O3/c1-4-22(2)30(33)21-34(32(36)29-20-28(29)26-8-6-5-7-9-26)27-17-15-25(16-18-27)24-13-10-23(11-14-24)12-19-31(35)37-3/h5-11,13-18,22,28-30H,4,12,19-21,33H2,1-3H3/t22-,28-,29+,30+/m0/s1.

What are the key properties of methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate?

methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate has a molecular weight of 498.67 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]propanoate is sourced from PubChem (CID 118727684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).