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

C37H57N7O6 — CID 143059296

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

N-[(1S)-1-cyclohexyl-2-[[1-[[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]-[[(1R,2S)-2-methylcyclopentyl]methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 143059296) has the molecular formula C37H57N7O6 and a molecular weight of 695.91 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[1-[[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]-[[(1R,2S)-2-methylcyclopentyl]methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[1-[[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]-[[(1R,2S)-2-methylcyclopentyl]methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 143059296
• Molecular Formula: C37H57N7O6
• Molecular Weight: 695.91 g/mol
• Exact Mass: 695.44
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[1-[[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]-[[(1R,2S)-2-methylcyclopentyl]methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)CN(C[C@@H]1CCC[C@@H]1C)C(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C37H57N7O6/c1-6-11-27(31(46)35(49)40-26-16-17-26)41-29(45)22-44(21-25-15-10-12-23(25)2)36(50)32(37(3,4)5)43-34(48)30(24-13-8-7-9-14-24)42-33(47)28-20-38-18-19-39-28/h18-20,23-27,30,32H,6-17,21-22H2,1-5H3,(H,40,49)(H,41,45)(H,42,47)(H,43,48)/t23-,25-,27-,30-,32?/m0/s1
• InChIKey: IIMVMVSEKNWBFB-AZNFMCTKSA-N
• XLogP: 3.08
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.91
LogP ≤ 5	3.08
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)-1-cyclohexyl-2-[[1-[[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]-[[(1R,2S)-2-methylcyclopentyl]methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[1-[[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]-[[(1R,2S)-2-methylcyclopentyl]methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 143059296) is N-[(1S)-1-cyclohexyl-2-[[1-[[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]-[[(1R,2S)-2-methylcyclopentyl]methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[1-[[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]-[[(1R,2S)-2-methylcyclopentyl]methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCC[C@H](NC(=O)CN(C[C@@H]1CCC[C@@H]1C)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)-1-cyclohexyl-2-[[1-[[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]-[[(1R,2S)-2-methylcyclopentyl]methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is IIMVMVSEKNWBFB-AZNFMCTKSA-N. The full InChI is InChI=1S/C37H57N7O6/c1-6-11-27(31(46)35(49)40-26-16-17-26)41-29(45)22-44(21-25-15-10-12-23(25)2)36(50)32(37(3,4)5)43-34(48)30(24-13-8-7-9-14-24)42-33(47)28-20-38-18-19-39-28/h18-20,23-27,30,32H,6-17,21-22H2,1-5H3,(H,40,49)(H,41,45)(H,42,47)(H,43,48)/t23-,25-,27-,30-,32?/m0/s1.

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

N-[(1S)-1-cyclohexyl-2-[[1-[[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]-[[(1R,2S)-2-methylcyclopentyl]methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 695.91 g/mol, XLogP of 3.08, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[[1-[[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]-2-oxoethyl]-[[(1R,2S)-2-methylcyclopentyl]methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 143059296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).