N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide

C33H51N7O8 — CID 143315720

About N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide

N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 143315720) has the molecular formula C33H51N7O8 and a molecular weight of 673.81 g/mol. Its IUPAC name is N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143315720
• Molecular Formula: C33H51N7O8
• Molecular Weight: 673.81 g/mol
• Exact Mass: 673.38
• IUPAC Name: N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
• SMILES: CCC(C)CC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(C)C)C(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)O)c1ccccc1
• InChI: InChI=1S/C33H51N7O8/c1-8-21(6)17-23(28(42)30(44)34-18-25(41)37-27(31(45)39(7)48)22-13-10-9-11-14-22)36-29(43)24-15-12-16-40(24)32(46)26(19(2)3)38-33(47)35-20(4)5/h9-11,13-14,19-21,23-24,26-27,48H,8,12,15-18H2,1-7H3,(H,34,44)(H,36,43)(H,37,41)(H2,35,38,47)
• InChIKey: GQEVDXHPHCMLKU-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 206.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.81
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide (CID 143315720) is N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide is CCC(C)CC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(C)C)C(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)O)c1ccccc1.

What is the InChIKey of N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is GQEVDXHPHCMLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N7O8/c1-8-21(6)17-23(28(42)30(44)34-18-25(41)37-27(31(45)39(7)48)22-13-10-9-11-14-22)36-29(43)24-15-12-16-40(24)32(46)26(19(2)3)38-33(47)35-20(4)5/h9-11,13-14,19-21,23-24,26-27,48H,8,12,15-18H2,1-7H3,(H,34,44)(H,36,43)(H,37,41)(H2,35,38,47).

What are the key properties of N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide?

N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 673.81 g/mol, XLogP of 1.02, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-[[2-[hydroxy(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxoheptan-3-yl]-1-[3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143315720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).