2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid

C33H41N3O8 — CID 141460912

About 2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid

2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid (PubChem CID 141460912) has the molecular formula C33H41N3O8 and a molecular weight of 607.70 g/mol. Its IUPAC name is 2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
• PubChem CID: 141460912
• Molecular Formula: C33H41N3O8
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.29
• IUPAC Name: 2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)c(OCC)c2)o1)C(CC)C(=O)NOCc1ccccc1
• InChI: InChI=1S/C33H41N3O8/c1-4-7-9-14-25(24(5-2)31(38)36-43-20-22-12-10-8-11-13-22)30(37)34-21-35-32(39)28-18-17-27(44-28)23-15-16-26(33(40)41)29(19-23)42-6-3/h8,10-13,15-19,24-25H,4-7,9,14,20-21H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/t24?,25-/m1/s1
• InChIKey: PSOJYNZRPITZAC-WUBHUQEYSA-N
• XLogP: 5.32
• TPSA: 156.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid (CID 141460912) is 2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)c(OCC)c2)o1)C(CC)C(=O)NOCc1ccccc1.

What is the InChIKey of 2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?

The InChIKey is PSOJYNZRPITZAC-WUBHUQEYSA-N. The full InChI is InChI=1S/C33H41N3O8/c1-4-7-9-14-25(24(5-2)31(38)36-43-20-22-12-10-8-11-13-22)30(37)34-21-35-32(39)28-18-17-27(44-28)23-15-16-26(33(40)41)29(19-23)42-6-3/h8,10-13,15-19,24-25H,4-7,9,14,20-21H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/t24?,25-/m1/s1.

What are the key properties of 2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid?

2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid has a molecular weight of 607.70 g/mol, XLogP of 5.32, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 141460912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).