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

C39H51ClN8O7 — CID 24881006

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

N-[(1S)-2-[[(2S)-1-[(3S)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 24881006) has the molecular formula C39H51ClN8O7 and a molecular weight of 779.34 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-1-[(3S)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[(2S)-1-[(3S)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 24881006
• Molecular Formula: C39H51ClN8O7
• Molecular Weight: 779.34 g/mol
• Exact Mass: 778.36
• IUPAC Name: N-[(1S)-2-[[(2S)-1-[(3S)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)[C@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)C1
• InChI: InChI=1S/C39H51ClN8O7/c1-39(2,3)32(46-36(53)30(24-10-5-4-6-11-24)45-34(51)28-21-42-16-17-43-28)38(55)47-18-19-48(37(54)25-12-14-26(40)15-13-25)29(22-47)35(52)44-27(31(49)33(41)50)20-23-8-7-9-23/h12-17,21,23-24,27,29-30,32H,4-11,18-20,22H2,1-3H3,(H2,41,50)(H,44,52)(H,45,51)(H,46,53)/t27?,29-,30-,32+/m0/s1
• InChIKey: DPEXLWDHOYGFRB-HPIVGWMWSA-N
• XLogP: 2.42
• TPSA: 213.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.34
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[[(2S)-1-[(3S)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (CID 24881006) is N-[(1S)-2-[[(2S)-1-[(3S)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-chlorobenzoyl)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-[(1S)-2-[[(2S)-1-[(3S)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-2-[[(2S)-1-[(3S)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)[C@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)C1.

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

The InChIKey is DPEXLWDHOYGFRB-HPIVGWMWSA-N. The full InChI is InChI=1S/C39H51ClN8O7/c1-39(2,3)32(46-36(53)30(24-10-5-4-6-11-24)45-34(51)28-21-42-16-17-43-28)38(55)47-18-19-48(37(54)25-12-14-26(40)15-13-25)29(22-47)35(52)44-27(31(49)33(41)50)20-23-8-7-9-23/h12-17,21,23-24,27,29-30,32H,4-11,18-20,22H2,1-3H3,(H2,41,50)(H,44,52)(H,45,51)(H,46,53)/t27?,29-,30-,32+/m0/s1.

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

N-[(1S)-2-[[(2S)-1-[(3S)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 779.34 g/mol, XLogP of 2.42, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(2S)-1-[(3S)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24881006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).