2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide

C29H38N6O8 — CID 59874975

About 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide

2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide (PubChem CID 59874975) has the molecular formula C29H38N6O8 and a molecular weight of 598.66 g/mol. Its IUPAC name is 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide
• PubChem CID: 59874975
• Molecular Formula: C29H38N6O8
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.28
• IUPAC Name: 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide
• SMILES: CCC(NC(=O)C(C)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H38N6O8/c1-6-23(27(39)32-20-9-11-21(12-10-20)35(42)43)33-26(38)17(4)30-29(41)25(16(2)3)34-28(40)24(31-18(5)36)15-19-7-13-22(37)14-8-19/h7-14,16-17,23-25,37H,6,15H2,1-5H3,(H,30,41)(H,31,36)(H,32,39)(H,33,38)(H,34,40)
• InChIKey: YQHWSBAYPJKNDP-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 208.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide?

The IUPAC name of 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide (CID 59874975) is 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide?

The canonical SMILES for 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide is CCC(NC(=O)C(C)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide?

The InChIKey is YQHWSBAYPJKNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O8/c1-6-23(27(39)32-20-9-11-21(12-10-20)35(42)43)33-26(38)17(4)30-29(41)25(16(2)3)34-28(40)24(31-18(5)36)15-19-7-13-22(37)14-8-19/h7-14,16-17,23-25,37H,6,15H2,1-5H3,(H,30,41)(H,31,36)(H,32,39)(H,33,38)(H,34,40).

What are the key properties of 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide?

2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 598.66 g/mol, XLogP of 1.53, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 59874975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).