benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate

C44H49N3O7 — CID 10628744

About benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate

benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate (PubChem CID 10628744) has the molecular formula C44H49N3O7 and a molecular weight of 731.89 g/mol. Its IUPAC name is benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate
• PubChem CID: 10628744
• Molecular Formula: C44H49N3O7
• Molecular Weight: 731.89 g/mol
• Exact Mass: 731.36
• IUPAC Name: benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate
• SMILES: CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)Nc2ccc(CC(=O)OCc3ccccc3)cc2)CC1
• InChI: InChI=1S/C44H49N3O7/c1-44(2,3)54-43(52)45-28-32-16-22-36(23-17-32)41(50)47-38(26-30-14-20-35(21-15-30)40(49)34-12-8-5-9-13-34)42(51)46-37-24-18-31(19-25-37)27-39(48)53-29-33-10-6-4-7-11-33/h4-15,18-21,24-25,32,36,38H,16-17,22-23,26-29H2,1-3H3,(H,45,52)(H,46,51)(H,47,50)/t32?,36?,38-/m0/s1
• InChIKey: NDSOZKOTVZPISR-LCKICNAESA-N
• XLogP: 7.20
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.89
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate?

The IUPAC name of benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate (CID 10628744) is benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate.

What is the SMILES notation for benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate?

The canonical SMILES for benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)Nc2ccc(CC(=O)OCc3ccccc3)cc2)CC1.

What is the InChIKey of benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate?

The InChIKey is NDSOZKOTVZPISR-LCKICNAESA-N. The full InChI is InChI=1S/C44H49N3O7/c1-44(2,3)54-43(52)45-28-32-16-22-36(23-17-32)41(50)47-38(26-30-14-20-35(21-15-30)40(49)34-12-8-5-9-13-34)42(51)46-37-24-18-31(19-25-37)27-39(48)53-29-33-10-6-4-7-11-33/h4-15,18-21,24-25,32,36,38H,16-17,22-23,26-29H2,1-3H3,(H,45,52)(H,46,51)(H,47,50)/t32?,36?,38-/m0/s1.

What are the key properties of benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate?

benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate has a molecular weight of 731.89 g/mol, XLogP of 7.20, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate is sourced from PubChem (CID 10628744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).