2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid

C32H39N3O7 — CID 122698937

About 2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid

2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid (PubChem CID 122698937) has the molecular formula C32H39N3O7 and a molecular weight of 577.68 g/mol. Its IUPAC name is 2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
• PubChem CID: 122698937
• Molecular Formula: C32H39N3O7
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.28
• IUPAC Name: 2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(CC(=O)O)cc2)o1)[C@@H](CC)N(C=O)OCc1ccccc1
• InChI: InChI=1S/C32H39N3O7/c1-3-5-7-12-26(27(4-2)35(22-36)41-20-24-10-8-6-9-11-24)31(39)33-21-34-32(40)29-18-17-28(42-29)25-15-13-23(14-16-25)19-30(37)38/h6,8-11,13-18,22,26-27H,3-5,7,12,19-21H2,1-2H3,(H,33,39)(H,34,40)(H,37,38)/t26-,27-/m1/s1
• InChIKey: DVTWYTYPLJIROM-KAYWLYCHSA-N
• XLogP: 4.94
• TPSA: 138.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid (CID 122698937) is 2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(CC(=O)O)cc2)o1)[C@@H](CC)N(C=O)OCc1ccccc1.

What is the InChIKey of 2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid?

The InChIKey is DVTWYTYPLJIROM-KAYWLYCHSA-N. The full InChI is InChI=1S/C32H39N3O7/c1-3-5-7-12-26(27(4-2)35(22-36)41-20-24-10-8-6-9-11-24)31(39)33-21-34-32(40)29-18-17-28(42-29)25-15-13-23(14-16-25)19-30(37)38/h6,8-11,13-18,22,26-27H,3-5,7,12,19-21H2,1-2H3,(H,33,39)(H,34,40)(H,37,38)/t26-,27-/m1/s1.

What are the key properties of 2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid?

2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid has a molecular weight of 577.68 g/mol, XLogP of 4.94, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 122698937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).