N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

C39H60FN7O10S — CID 21017096

About N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 21017096) has the molecular formula C39H60FN7O10S and a molecular weight of 838.01 g/mol. Its IUPAC name is N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
• PubChem CID: 21017096
• Molecular Formula: C39H60FN7O10S
• Molecular Weight: 838.01 g/mol
• Exact Mass: 837.41
• IUPAC Name: N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
• SMILES: CCCC(NC(=O)C1CC(OC(C)(C)C)CN1C(=O)C(NC(=O)C(NS(C)(=O)=O)C(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cccc(F)c1
• InChI: InChI=1S/C39H60FN7O10S/c1-8-13-27(33(49)37(53)42-20-29(48)44-31(34(41)50)24-16-12-17-25(40)18-24)43-35(51)28-19-26(57-39(4,5)6)21-47(28)38(54)32(23-14-10-9-11-15-23)45-36(52)30(22(2)3)46-58(7,55)56/h12,16-18,22-23,26-28,30-32,46H,8-11,13-15,19-21H2,1-7H3,(H2,41,50)(H,42,53)(H,43,51)(H,44,48)(H,45,52)
• InChIKey: IPJSIKKGWYEHDE-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 252.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.01
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (CID 21017096) is N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is CCCC(NC(=O)C1CC(OC(C)(C)C)CN1C(=O)C(NC(=O)C(NS(C)(=O)=O)C(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cccc(F)c1.

What is the InChIKey of N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The InChIKey is IPJSIKKGWYEHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60FN7O10S/c1-8-13-27(33(49)37(53)42-20-29(48)44-31(34(41)50)24-16-12-17-25(40)18-24)43-35(51)28-19-26(57-39(4,5)6)21-47(28)38(54)32(23-14-10-9-11-15-23)45-36(52)30(22(2)3)46-58(7,55)56/h12,16-18,22-23,26-28,30-32,46H,8-11,13-15,19-21H2,1-7H3,(H2,41,50)(H,42,53)(H,43,51)(H,44,48)(H,45,52).

What are the key properties of N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 838.01 g/mol, XLogP of 0.86, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(methanesulfonamido)-3-methylbutanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21017096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).