(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide

C30H31N7O2 — CID 40614957

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 40614957) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide
• PubChem CID: 40614957
• Molecular Formula: C30H31N7O2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.25
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide
• SMILES: Cn1cccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1
• InChI: InChI=1S/C30H31N7O2/c1-35-17-9-16-27(35)29(30(39)32-22-11-3-2-4-12-22)37(23-18-21-10-5-6-13-24(21)31-19-23)28(38)20-36-26-15-8-7-14-25(26)33-34-36/h5-10,13-19,22,29H,2-4,11-12,20H2,1H3,(H,32,39)/t29-/m0/s1
• InChIKey: FOOMITPGIILRCO-LJAQVGFWSA-N
• XLogP: 4.54
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide (CID 40614957) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide is Cn1cccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?

The InChIKey is FOOMITPGIILRCO-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-35-17-9-16-27(35)29(30(39)32-22-11-3-2-4-12-22)37(23-18-21-10-5-6-13-24(21)31-19-23)28(38)20-36-26-15-8-7-14-25(26)33-34-36/h5-10,13-19,22,29H,2-4,11-12,20H2,1H3,(H,32,39)/t29-/m0/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 521.63 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 40614957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).