N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide

C52H67FN8O9 — CID 159714052

About N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide

N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide (PubChem CID 159714052) has the molecular formula C52H67FN8O9 and a molecular weight of 967.15 g/mol. Its IUPAC name is N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
• PubChem CID: 159714052
• Molecular Formula: C52H67FN8O9
• Molecular Weight: 967.15 g/mol
• Exact Mass: 966.50
• IUPAC Name: N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](CC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)C[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccc(F)cc1
• InChI: InChI=1S/C52H67FN8O9/c1-7-14-34(47(66)41(62)23-24-44(65)58-46(50(69)60(5)6)33-19-21-35(53)22-20-33)27-42(63)37-30-61(51(70)56-36-17-12-9-13-18-36)31-40(37)57-48(67)38(52(2,3)4)28-43(64)45(32-15-10-8-11-16-32)59-49(68)39-29-54-25-26-55-39/h9,12-13,17-22,25-26,29,32,34,37-38,40,45-46H,7-8,10-11,14-16,23-24,27-28,30-31H2,1-6H3,(H,56,70)(H,57,67)(H,58,65)(H,59,68)/t34-,37-,38-,40+,45+,46+/m1/s1
• InChIKey: VMXJERDEHISJKP-APKQNGNQSA-N
• XLogP: 5.80
• TPSA: 234.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.15
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide (CID 159714052) is N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide is CCC[C@H](CC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)C[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccc(F)cc1.

What is the InChIKey of N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?

The InChIKey is VMXJERDEHISJKP-APKQNGNQSA-N. The full InChI is InChI=1S/C52H67FN8O9/c1-7-14-34(47(66)41(62)23-24-44(65)58-46(50(69)60(5)6)33-19-21-35(53)22-20-33)27-42(63)37-30-61(51(70)56-36-17-12-9-13-18-36)31-40(37)57-48(67)38(52(2,3)4)28-43(64)45(32-15-10-8-11-16-32)59-49(68)39-29-54-25-26-55-39/h9,12-13,17-22,25-26,29,32,34,37-38,40,45-46H,7-8,10-11,14-16,23-24,27-28,30-31H2,1-6H3,(H,56,70)(H,57,67)(H,58,65)(H,59,68)/t34-,37-,38-,40+,45+,46+/m1/s1.

What are the key properties of N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?

N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide has a molecular weight of 967.15 g/mol, XLogP of 5.80, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide is sourced from PubChem (CID 159714052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).