N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

C38H59N7O6 — CID 59009548

About N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 59009548) has the molecular formula C38H59N7O6 and a molecular weight of 709.93 g/mol. Its IUPAC name is N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 59009548
• Molecular Formula: C38H59N7O6
• Molecular Weight: 709.93 g/mol
• Exact Mass: 709.45
• IUPAC Name: N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)CN(CC1CCCCCC1)C(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H59N7O6/c1-5-13-28(32(47)36(50)41-27-18-19-27)42-30(46)24-45(23-25-14-9-6-7-10-15-25)37(51)33(38(2,3)4)44-35(49)31(26-16-11-8-12-17-26)43-34(48)29-22-39-20-21-40-29/h20-22,25-28,31,33H,5-19,23-24H2,1-4H3,(H,41,50)(H,42,46)(H,43,48)(H,44,49)/t28-,31-,33?/m0/s1
• InChIKey: BIOXLJKUBLDWID-DGXTUUIRSA-N
• XLogP: 3.62
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.93
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (CID 59009548) is N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is CCC[C@H](NC(=O)CN(CC1CCCCCC1)C(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is BIOXLJKUBLDWID-DGXTUUIRSA-N. The full InChI is InChI=1S/C38H59N7O6/c1-5-13-28(32(47)36(50)41-27-18-19-27)42-30(46)24-45(23-25-14-9-6-7-10-15-25)37(51)33(38(2,3)4)44-35(49)31(26-16-11-8-12-17-26)43-34(48)29-22-39-20-21-40-29/h20-22,25-28,31,33H,5-19,23-24H2,1-4H3,(H,41,50)(H,42,46)(H,43,48)(H,44,49)/t28-,31-,33?/m0/s1.

What are the key properties of N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 709.93 g/mol, XLogP of 3.62, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[1-[cycloheptylmethyl-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59009548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).