N-[(1S)-2-[[(2S)-1-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

C39H52ClN7O6 — CID 24880609

About N-[(1S)-2-[[(2S)-1-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-2-[[(2S)-1-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 24880609) has the molecular formula C39H52ClN7O6 and a molecular weight of 750.34 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-1-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-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-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 24880609
• Molecular Formula: C39H52ClN7O6
• Molecular Weight: 750.34 g/mol
• Exact Mass: 749.37
• IUPAC Name: N-[(1S)-2-[[(2S)-1-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)C[C@H]1c1ccc(Cl)cc1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C39H52ClN7O6/c1-5-9-29(32(48)37(52)43-26-16-17-26)44-34(49)28-22-47(21-27(28)23-12-14-25(40)15-13-23)38(53)33(39(2,3)4)46-36(51)31(24-10-7-6-8-11-24)45-35(50)30-20-41-18-19-42-30/h12-15,18-20,24,26-29,31,33H,5-11,16-17,21-22H2,1-4H3,(H,43,52)(H,44,49)(H,45,50)(H,46,51)/t27-,28+,29-,31-,33+/m0/s1
• InChIKey: QYXVYSXAZBRVEH-NVKREIOZSA-N
• XLogP: 3.71
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.34
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-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-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (CID 24880609) is N-[(1S)-2-[[(2S)-1-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-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-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-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-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)C[C@H]1c1ccc(Cl)cc1)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[(1S)-2-[[(2S)-1-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is QYXVYSXAZBRVEH-NVKREIOZSA-N. The full InChI is InChI=1S/C39H52ClN7O6/c1-5-9-29(32(48)37(52)43-26-16-17-26)44-34(49)28-22-47(21-27(28)23-12-14-25(40)15-13-23)38(53)33(39(2,3)4)46-36(51)31(24-10-7-6-8-11-24)45-35(50)30-20-41-18-19-42-30/h12-15,18-20,24,26-29,31,33H,5-11,16-17,21-22H2,1-4H3,(H,43,52)(H,44,49)(H,45,50)(H,46,51)/t27-,28+,29-,31-,33+/m0/s1.

What are the key properties of N-[(1S)-2-[[(2S)-1-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-2-[[(2S)-1-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 750.34 g/mol, XLogP of 3.71, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(2S)-1-[(3R,4S)-3-(4-chlorophenyl)-4-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24880609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).