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

C40H56N8O8S — CID 70918851

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

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 70918851) has the molecular formula C40H56N8O8S and a molecular weight of 809.00 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 70918851
• Molecular Formula: C40H56N8O8S
• Molecular Weight: 809.00 g/mol
• Exact Mass: 808.39
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C40H56N8O8S/c1-6-10-29(33(49)38(53)43-26-15-16-26)44-35(50)28-22-48(57(55,56)27-17-13-24(2)14-18-27)23-31(28)45-39(54)34(40(3,4)5)47-37(52)32(25-11-8-7-9-12-25)46-36(51)30-21-41-19-20-42-30/h13-14,17-21,25-26,28-29,31-32,34H,6-12,15-16,22-23H2,1-5H3,(H,43,53)(H,44,50)(H,45,54)(H,46,51)(H,47,52)/t28-,29?,31+,32+,34-/m1/s1
• InChIKey: AZTUCYJHXRLCIG-XTSGGJEGSA-N
• XLogP: 1.93
• TPSA: 225.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	809.00
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	5
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-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 70918851) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCCC(NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

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

The InChIKey is AZTUCYJHXRLCIG-XTSGGJEGSA-N. The full InChI is InChI=1S/C40H56N8O8S/c1-6-10-29(33(49)38(53)43-26-15-16-26)44-35(50)28-22-48(57(55,56)27-17-13-24(2)14-18-27)23-31(28)45-39(54)34(40(3,4)5)47-37(52)32(25-11-8-7-9-12-25)46-36(51)30-21-41-19-20-42-30/h13-14,17-21,25-26,28-29,31-32,34H,6-12,15-16,22-23H2,1-5H3,(H,43,53)(H,44,50)(H,45,54)(H,46,51)(H,47,52)/t28-,29?,31+,32+,34-/m1/s1.

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

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 809.00 g/mol, XLogP of 1.93, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 70918851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).