N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C35H52N6O6 — CID 89057843

About N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 89057843) has the molecular formula C35H52N6O6 and a molecular weight of 652.84 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 89057843
• Molecular Formula: C35H52N6O6
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.39
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: C=CCCC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C35H52N6O6/c1-7-9-16-27(42)29(43)24(13-8-2)38-32(45)26-19-22(3)21-41(26)34(47)30(35(4,5)6)40-33(46)28(23-14-11-10-12-15-23)39-31(44)25-20-36-17-18-37-25/h7,17-18,20,22-24,26,28,30H,1,8-16,19,21H2,2-6H3,(H,38,45)(H,39,44)(H,40,46)/t22-,24+,26+,28+,30-/m1/s1
• InChIKey: GFPYKROAYGPGEH-LNPGBEHOSA-N
• XLogP: 3.31
• TPSA: 167.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 89057843) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-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-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is C=CCCC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is GFPYKROAYGPGEH-LNPGBEHOSA-N. The full InChI is InChI=1S/C35H52N6O6/c1-7-9-16-27(42)29(43)24(13-8-2)38-32(45)26-19-22(3)21-41(26)34(47)30(35(4,5)6)40-33(46)28(23-14-11-10-12-15-23)39-31(44)25-20-36-17-18-37-25/h7,17-18,20,22-24,26,28,30H,1,8-16,19,21H2,2-6H3,(H,38,45)(H,39,44)(H,40,46)/t22-,24+,26+,28+,30-/m1/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 652.84 g/mol, XLogP of 3.31, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 89057843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).