N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

C39H60N8O6 — CID 59665660

About N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 59665660) has the molecular formula C39H60N8O6 and a molecular weight of 736.96 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 59665660
• Molecular Formula: C39H60N8O6
• Molecular Weight: 736.96 g/mol
• Exact Mass: 736.46
• IUPAC Name: N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CCN(CC2CCCCC2)[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)C1
• InChI: InChI=1S/C39H60N8O6/c1-39(2,3)33(45-37(52)31(27-15-8-5-9-16-27)44-35(50)29-22-41-17-18-42-29)38(53)47-20-19-46(23-26-11-6-4-7-12-26)30(24-47)36(51)43-28(32(48)34(40)49)21-25-13-10-14-25/h17-18,22,25-28,30-31,33H,4-16,19-21,23-24H2,1-3H3,(H2,40,49)(H,43,51)(H,44,50)(H,45,52)/t28?,30-,31+,33-/m1/s1
• InChIKey: YWESCKBBUIAKEI-BTVZMEPNSA-N
• XLogP: 2.51
• TPSA: 196.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.96
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (CID 59665660) is N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CCN(CC2CCCCC2)[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)C1.

What is the InChIKey of N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is YWESCKBBUIAKEI-BTVZMEPNSA-N. The full InChI is InChI=1S/C39H60N8O6/c1-39(2,3)33(45-37(52)31(27-15-8-5-9-16-27)44-35(50)29-22-41-17-18-42-29)38(53)47-20-19-46(23-26-11-6-4-7-12-26)30(24-47)36(51)43-28(32(48)34(40)49)21-25-13-10-14-25/h17-18,22,25-28,30-31,33H,4-16,19-21,23-24H2,1-3H3,(H2,40,49)(H,43,51)(H,44,50)(H,45,52)/t28?,30-,31+,33-/m1/s1.

What are the key properties of N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 736.96 g/mol, XLogP of 2.51, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59665660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).