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

C52H68N8O9 — CID 153174939

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

N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide (PubChem CID 153174939) has the molecular formula C52H68N8O9 and a molecular weight of 949.16 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]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)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
• PubChem CID: 153174939
• Molecular Formula: C52H68N8O9
• Molecular Weight: 949.16 g/mol
• Exact Mass: 948.51
• IUPAC Name: N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]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(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)c1ccccc1
• InChI: InChI=1S/C52H68N8O9/c1-7-17-35(47(65)41(61)24-25-44(64)57-46(50(68)59(5)6)34-20-13-9-14-21-34)28-42(62)37-31-60(51(69)55-36-22-15-10-16-23-36)32-40(37)56-48(66)38(52(2,3)4)29-43(63)45(33-18-11-8-12-19-33)58-49(67)39-30-53-26-27-54-39/h9-10,13-16,20-23,26-27,30,33,35,37-38,40,45-46H,7-8,11-12,17-19,24-25,28-29,31-32H2,1-6H3,(H,55,69)(H,56,66)(H,57,64)(H,58,67)/t35-,37-,38?,40+,45+,46+/m1/s1
• InChIKey: WEZBLWNJIFNZNQ-OQWYFHIYSA-N
• XLogP: 5.67
• TPSA: 234.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.16
LogP ≤ 5	5.67
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)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]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)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide (CID 153174939) is N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]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)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]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)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]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(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)c1ccccc1.

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

The InChIKey is WEZBLWNJIFNZNQ-OQWYFHIYSA-N. The full InChI is InChI=1S/C52H68N8O9/c1-7-17-35(47(65)41(61)24-25-44(64)57-46(50(68)59(5)6)34-20-13-9-14-21-34)28-42(62)37-31-60(51(69)55-36-22-15-10-16-23-36)32-40(37)56-48(66)38(52(2,3)4)29-43(63)45(33-18-11-8-12-19-33)58-49(67)39-30-53-26-27-54-39/h9-10,13-16,20-23,26-27,30,33,35,37-38,40,45-46H,7-8,11-12,17-19,24-25,28-29,31-32H2,1-6H3,(H,55,69)(H,56,66)(H,57,64)(H,58,67)/t35-,37-,38?,40+,45+,46+/m1/s1.

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

N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]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 949.16 g/mol, XLogP of 5.67, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]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 153174939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).