N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide

C33H40N8O6 — CID 146229803

About N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide

N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide (PubChem CID 146229803) has the molecular formula C33H40N8O6 and a molecular weight of 644.73 g/mol. Its IUPAC name is N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide
• PubChem CID: 146229803
• Molecular Formula: C33H40N8O6
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.31
• IUPAC Name: N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide
• SMILES: CC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)/C(CC1CCCCC1)=N\C(=O)c1cccc2ncccc12)C(=O)C(N)=O
• InChI: InChI=1S/C33H40N8O6/c1-19(28(42)29(34)43)37-31(45)26-16-21(41-27(17-36-39-41)33(2,3)47)18-40(26)32(46)25(15-20-9-5-4-6-10-20)38-30(44)23-11-7-13-24-22(23)12-8-14-35-24/h7-8,11-14,17,19-21,26,47H,4-6,9-10,15-16,18H2,1-3H3,(H2,34,43)(H,37,45)/b38-25-/t19?,21-,26-/m0/s1
• InChIKey: BWGSEJILGJRSIM-QEFGATMWSA-N
• XLogP: 2.01
• TPSA: 202.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide?

The IUPAC name of N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide (CID 146229803) is N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide.

What is the SMILES notation for N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide?

The canonical SMILES for N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide is CC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)/C(CC1CCCCC1)=N\C(=O)c1cccc2ncccc12)C(=O)C(N)=O.

What is the InChIKey of N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide?

The InChIKey is BWGSEJILGJRSIM-QEFGATMWSA-N. The full InChI is InChI=1S/C33H40N8O6/c1-19(28(42)29(34)43)37-31(45)26-16-21(41-27(17-36-39-41)33(2,3)47)18-40(26)32(46)25(15-20-9-5-4-6-10-20)38-30(44)23-11-7-13-24-22(23)12-8-14-35-24/h7-8,11-14,17,19-21,26,47H,4-6,9-10,15-16,18H2,1-3H3,(H2,34,43)(H,37,45)/b38-25-/t19?,21-,26-/m0/s1.

What are the key properties of N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide?

N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide has a molecular weight of 644.73 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2S,4S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]quinoline-5-carboxamide is sourced from PubChem (CID 146229803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).