N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide

C38H59N7O6 — CID 143359654

About N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide (PubChem CID 143359654) has the molecular formula C38H59N7O6 and a molecular weight of 709.93 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide
• PubChem CID: 143359654
• Molecular Formula: C38H59N7O6
• Molecular Weight: 709.93 g/mol
• Exact Mass: 709.45
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CNC1C)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C38H59N7O6/c1-8-17-41-36(50)31(46)27(21-24-14-15-24)42-35(49)30-26(22(2)3)16-20-45(30)37(51)32(38(5,6)7)44-34(48)29(25-12-10-9-11-13-25)43-33(47)28-23(4)39-18-19-40-28/h8,18-19,22-27,29-30,32,39H,1,9-17,20-21H2,2-7H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t23?,26-,27?,29+,30+,32-/m1/s1
• InChIKey: BPYLZUODDAOHOX-SLZMZWGPSA-N
• XLogP: 2.52
• TPSA: 178.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.93
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide (CID 143359654) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CNC1C)C1CCCCC1)C(C)(C)C.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide?

The InChIKey is BPYLZUODDAOHOX-SLZMZWGPSA-N. The full InChI is InChI=1S/C38H59N7O6/c1-8-17-41-36(50)31(46)27(21-24-14-15-24)42-35(49)30-26(22(2)3)16-20-45(30)37(51)32(38(5,6)7)44-34(48)29(25-12-10-9-11-13-25)43-33(47)28-23(4)39-18-19-40-28/h8,18-19,22-27,29-30,32,39H,1,9-17,20-21H2,2-7H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t23?,26-,27?,29+,30+,32-/m1/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide?

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide has a molecular weight of 709.93 g/mol, XLogP of 2.52, 15 rotatable bonds, 5 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,3R)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,2-dihydropyrazine-3-carboxamide is sourced from PubChem (CID 143359654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).