N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide

C35H50N6O6 — CID 70333718

About N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide (PubChem CID 70333718) has the molecular formula C35H50N6O6 and a molecular weight of 650.82 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
• PubChem CID: 70333718
• Molecular Formula: C35H50N6O6
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.38
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CC(=C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccn1)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C35H50N6O6/c1-7-14-24(28(42)33(46)37-18-8-2)38-31(44)26-20-22(3)21-41(26)34(47)29(35(4,5)6)40-32(45)27(23-15-10-9-11-16-23)39-30(43)25-17-12-13-19-36-25/h8,12-13,17,19,23-24,26-27,29H,2-3,7,9-11,14-16,18,20-21H2,1,4-6H3,(H,37,46)(H,38,44)(H,39,43)(H,40,45)/t24?,26-,27-,29+/m0/s1
• InChIKey: HKSKYZMQXGZUQA-NKDRZZSBSA-N
• XLogP: 2.60
• TPSA: 166.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide (CID 70333718) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CC(=C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccn1)C1CCCCC1)C(C)(C)C.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

The InChIKey is HKSKYZMQXGZUQA-NKDRZZSBSA-N. The full InChI is InChI=1S/C35H50N6O6/c1-7-14-24(28(42)33(46)37-18-8-2)38-31(44)26-20-22(3)21-41(26)34(47)29(35(4,5)6)40-32(45)27(23-15-10-9-11-16-23)39-30(43)25-17-12-13-19-36-25/h8,12-13,17,19,23-24,26-27,29H,2-3,7,9-11,14-16,18,20-21H2,1,4-6H3,(H,37,46)(H,38,44)(H,39,43)(H,40,45)/t24?,26-,27-,29+/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide has a molecular weight of 650.82 g/mol, XLogP of 2.60, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide is sourced from PubChem (CID 70333718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).