N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C42H63N9O7 — CID 89271320

About N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 89271320) has the molecular formula C42H63N9O7 and a molecular weight of 806.02 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 89271320
• Molecular Formula: C42H63N9O7
• Molecular Weight: 806.02 g/mol
• Exact Mass: 805.49
• IUPAC Name: N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCCCN(C)C1(N(C=O)CC(C)C)C[C@@H](C(=O)NC(CCC)C(=O)C(=O)N[C@@H](C)c2ccccc2)N(C(=O)[C@@H](NC(=O)CNC(=O)c2cnccn2)C(C)(C)C)C1
• InChI: InChI=1S/C42H63N9O7/c1-10-12-21-49(9)42(50(27-52)25-28(3)4)22-33(38(56)47-31(16-11-2)35(54)39(57)46-29(5)30-17-14-13-15-18-30)51(26-42)40(58)36(41(6,7)8)48-34(53)24-45-37(55)32-23-43-19-20-44-32/h13-15,17-20,23,27-29,31,33,36H,10-12,16,21-22,24-26H2,1-9H3,(H,45,55)(H,46,57)(H,47,56)(H,48,53)/t29-,31?,33-,36+,42?/m0/s1
• InChIKey: RUWDDKPSLYPFAH-WHXQSWRISA-N
• XLogP: 2.61
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.02
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 89271320) is N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCCCN(C)C1(N(C=O)CC(C)C)C[C@@H](C(=O)NC(CCC)C(=O)C(=O)N[C@@H](C)c2ccccc2)N(C(=O)[C@@H](NC(=O)CNC(=O)c2cnccn2)C(C)(C)C)C1.

What is the InChIKey of N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is RUWDDKPSLYPFAH-WHXQSWRISA-N. The full InChI is InChI=1S/C42H63N9O7/c1-10-12-21-49(9)42(50(27-52)25-28(3)4)22-33(38(56)47-31(16-11-2)35(54)39(57)46-29(5)30-17-14-13-15-18-30)51(26-42)40(58)36(41(6,7)8)48-34(53)24-45-37(55)32-23-43-19-20-44-32/h13-15,17-20,23,27-29,31,33,36H,10-12,16,21-22,24-26H2,1-9H3,(H,45,55)(H,46,57)(H,47,56)(H,48,53)/t29-,31?,33-,36+,42?/m0/s1.

What are the key properties of N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 806.02 g/mol, XLogP of 2.61, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-1-[(2S)-4-[butyl(methyl)amino]-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-4-[formyl(2-methylpropyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 89271320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).