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]pyrido[2,3-b]pyrazine-7-carboxamide

C31H38N10O6 — CID 146229922

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]pyrido[2,3-b]pyrazine-7-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]pyrido[2,3-b]pyrazine-7-carboxamide (PubChem CID 146229922) has the molecular formula C31H38N10O6 and a molecular weight of 646.71 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]pyrido[2,3-b]pyrazine-7-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]pyrido[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 146229922
• Molecular Formula: C31H38N10O6
• Molecular Weight: 646.71 g/mol
• Exact Mass: 646.30
• 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]pyrido[2,3-b]pyrazine-7-carboxamide
• SMILES: CC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)/C(CC1CCCCC1)=N\C(=O)c1cnc2nccnc2c1)C(=O)C(N)=O
• InChI: InChI=1S/C31H38N10O6/c1-17(25(42)26(32)43)37-29(45)23-13-20(41-24(15-36-39-41)31(2,3)47)16-40(23)30(46)22(11-18-7-5-4-6-8-18)38-28(44)19-12-21-27(35-14-19)34-10-9-33-21/h9-10,12,14-15,17-18,20,23,47H,4-8,11,13,16H2,1-3H3,(H2,32,43)(H,37,45)/b38-22-/t17?,20-,23-/m0/s1
• InChIKey: BJANEERCNFPIMD-DZMLDKPNSA-N
• XLogP: 0.80
• TPSA: 228.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.71
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]pyrido[2,3-b]pyrazine-7-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]pyrido[2,3-b]pyrazine-7-carboxamide (CID 146229922) 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]pyrido[2,3-b]pyrazine-7-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]pyrido[2,3-b]pyrazine-7-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]pyrido[2,3-b]pyrazine-7-carboxamide is CC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)/C(CC1CCCCC1)=N\C(=O)c1cnc2nccnc2c1)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]pyrido[2,3-b]pyrazine-7-carboxamide?

The InChIKey is BJANEERCNFPIMD-DZMLDKPNSA-N. The full InChI is InChI=1S/C31H38N10O6/c1-17(25(42)26(32)43)37-29(45)23-13-20(41-24(15-36-39-41)31(2,3)47)16-40(23)30(46)22(11-18-7-5-4-6-8-18)38-28(44)19-12-21-27(35-14-19)34-10-9-33-21/h9-10,12,14-15,17-18,20,23,47H,4-8,11,13,16H2,1-3H3,(H2,32,43)(H,37,45)/b38-22-/t17?,20-,23-/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]pyrido[2,3-b]pyrazine-7-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]pyrido[2,3-b]pyrazine-7-carboxamide has a molecular weight of 646.71 g/mol, XLogP of 0.80, 10 rotatable bonds, 3 hydrogen bond donors, and 12 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]pyrido[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 146229922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).