N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

C39H54N8O7 — CID 24880673

About N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 24880673) has the molecular formula C39H54N8O7 and a molecular weight of 746.91 g/mol. Its IUPAC name is N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 24880673
• Molecular Formula: C39H54N8O7
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.41
• IUPAC Name: N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: COc1cccc(N2CCN(C(=O)[C@@H](NC(=O)[C@H](NC(=O)c3cnccn3)C3CCCCC3)C(C)(C)C)C[C@@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)c1
• InChI: InChI=1S/C39H54N8O7/c1-39(2,3)33(45-37(52)31(25-12-6-5-7-13-25)44-35(50)29-22-41-16-17-42-29)38(53)46-18-19-47(26-14-9-15-27(21-26)54-4)30(23-46)36(51)43-28(32(48)34(40)49)20-24-10-8-11-24/h9,14-17,21-22,24-25,28,30-31,33H,5-8,10-13,18-20,23H2,1-4H3,(H2,40,49)(H,43,51)(H,44,50)(H,45,52)/t28?,30-,31-,33-/m1/s1
• InChIKey: TYZRGTOVQUOOJZ-UAGWIKHDSA-N
• XLogP: 2.14
• TPSA: 206.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (CID 24880673) is N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is COc1cccc(N2CCN(C(=O)[C@@H](NC(=O)[C@H](NC(=O)c3cnccn3)C3CCCCC3)C(C)(C)C)C[C@@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)c1.

What is the InChIKey of N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is TYZRGTOVQUOOJZ-UAGWIKHDSA-N. The full InChI is InChI=1S/C39H54N8O7/c1-39(2,3)33(45-37(52)31(25-12-6-5-7-13-25)44-35(50)29-22-41-16-17-42-29)38(53)46-18-19-47(26-14-9-15-27(21-26)54-4)30(23-46)36(51)43-28(32(48)34(40)49)20-24-10-8-11-24/h9,14-17,21-22,24-25,28,30-31,33H,5-8,10-13,18-20,23H2,1-4H3,(H2,40,49)(H,43,51)(H,44,50)(H,45,52)/t28?,30-,31-,33-/m1/s1.

What are the key properties of N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 746.91 g/mol, XLogP of 2.14, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24880673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).