methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate

C30H31N5O5 — CID 1167171

About methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate

methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate (PubChem CID 1167171) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate
• PubChem CID: 1167171
• Molecular Formula: C30H31N5O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.23
• IUPAC Name: methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate
• SMILES: COC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1
• InChI: InChI=1S/C30H31N5O5/c1-40-30(39)21-8-7-11-23(18-21)35(27(37)19-34-26-13-6-5-12-25(26)32-33-34)28(20-14-16-24(36)17-15-20)29(38)31-22-9-3-2-4-10-22/h5-8,11-18,22,28,36H,2-4,9-10,19H2,1H3,(H,31,38)/t28-/m0/s1
• InChIKey: VVQDAQIAGOBGJR-NDEPHWFRSA-N
• XLogP: 4.15
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate?

The IUPAC name of methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate (CID 1167171) is methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate.

What is the SMILES notation for methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate?

The canonical SMILES for methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate is COC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1.

What is the InChIKey of methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate?

The InChIKey is VVQDAQIAGOBGJR-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-40-30(39)21-8-7-11-23(18-21)35(27(37)19-34-26-13-6-5-12-25(26)32-33-34)28(20-14-16-24(36)17-15-20)29(38)31-22-9-3-2-4-10-22/h5-8,11-18,22,28,36H,2-4,9-10,19H2,1H3,(H,31,38)/t28-/m0/s1.

What are the key properties of methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate?

methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate has a molecular weight of 541.61 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 1167171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).