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

C29H28FN5O4 — CID 1152875

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

methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate (PubChem CID 1152875) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate
• PubChem CID: 1152875
• Molecular Formula: C29H28FN5O4
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.21
• IUPAC Name: methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate
• SMILES: COC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1
• InChI: InChI=1S/C29H28FN5O4/c1-39-29(38)20-7-6-10-23(17-20)35(26(36)18-34-25-12-5-4-11-24(25)32-33-34)27(19-13-15-21(30)16-14-19)28(37)31-22-8-2-3-9-22/h4-7,10-17,22,27H,2-3,8-9,18H2,1H3,(H,31,37)/t27-/m0/s1
• InChIKey: QZZXWLJNXIWGQT-MHZLTWQESA-N
• XLogP: 4.19
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate (CID 1152875) is methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate.

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

The canonical SMILES for methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate is COC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1.

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

The InChIKey is QZZXWLJNXIWGQT-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28FN5O4/c1-39-29(38)20-7-6-10-23(17-20)35(26(36)18-34-25-12-5-4-11-24(25)32-33-34)27(19-13-15-21(30)16-14-19)28(37)31-22-8-2-3-9-22/h4-7,10-17,22,27H,2-3,8-9,18H2,1H3,(H,31,37)/t27-/m0/s1.

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

methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate has a molecular weight of 529.57 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 1152875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).