4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C35H41N5O12 — CID 134081816

About 4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 134081816) has the molecular formula C35H41N5O12 and a molecular weight of 723.74 g/mol. Its IUPAC name is 4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 134081816
• Molecular Formula: C35H41N5O12
• Molecular Weight: 723.74 g/mol
• Exact Mass: 723.28
• IUPAC Name: 4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1)C(C)C
• InChI: InChI=1S/C35H41N5O12/c1-17(2)31(35(51)39-26(16-29(45)46)33(49)37-21-7-10-23-18(3)13-30(47)52-27(23)15-21)40-32(48)24(11-12-28(43)44)38-34(50)25(36-19(4)41)14-20-5-8-22(42)9-6-20/h5-10,13,15,17,24-26,31,42H,11-12,14,16H2,1-4H3,(H,36,41)(H,37,49)(H,38,50)(H,39,51)(H,40,48)(H,43,44)(H,45,46)
• InChIKey: GQCNHDNGOLXFDI-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 270.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.74
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 134081816) is 4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1)C(C)C.

What is the InChIKey of 4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GQCNHDNGOLXFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O12/c1-17(2)31(35(51)39-26(16-29(45)46)33(49)37-21-7-10-23-18(3)13-30(47)52-27(23)15-21)40-32(48)24(11-12-28(43)44)38-34(50)25(36-19(4)41)14-20-5-8-22(42)9-6-20/h5-10,13,15,17,24-26,31,42H,11-12,14,16H2,1-4H3,(H,36,41)(H,37,49)(H,38,50)(H,39,51)(H,40,48)(H,43,44)(H,45,46).

What are the key properties of 4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 723.74 g/mol, XLogP of 0.94, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 134081816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).