5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide

C30H37N3O7 — CID 122699029

IUPAC5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
SMILESCCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cc(OC)ccc2OC)o1
InChIInChI=1S/C30H37N3O7/c1-4-5-7-12-23(18-33(21-34)39-19-22-10-8-6-9-11-22)29(35)31-20-32-30(36)28-16-15-27(40-28)25-17-24(37-2)13-14-26(25)38-3/h6,8-11,13-17,21,23H,4-5,7,12,18-20H2,1-3H3,(H,31,35)(H,32,36)/t23-/m1/s1
InChIKeyPWADXCNYJKROHR-HSZRJFAPSA-N
MW551.64 g/mol
LogP4.55
Rot. Bonds17

About 5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide

5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide (PubChem CID 122699029) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is 5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
PubChem CID122699029
Molecular FormulaC30H37N3O7
Molecular Weight551.64 g/mol
Exact Mass551.26
IUPAC Name5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
SMILESCCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cc(OC)ccc2OC)o1
InChIInChI=1S/C30H37N3O7/c1-4-5-7-12-23(18-33(21-34)39-19-22-10-8-6-9-11-22)29(35)31-20-32-30(36)28-16-15-27(40-28)25-17-24(37-2)13-14-26(25)38-3/h6,8-11,13-17,21,23H,4-5,7,12,18-20H2,1-3H3,(H,31,35)(H,32,36)/t23-/m1/s1
InChIKeyPWADXCNYJKROHR-HSZRJFAPSA-N
XLogP4.55
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide?
The IUPAC name of 5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide (CID 122699029) is 5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide?
The canonical SMILES for 5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide is CCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cc(OC)ccc2OC)o1.
What is the InChIKey of 5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide?
The InChIKey is PWADXCNYJKROHR-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H37N3O7/c1-4-5-7-12-23(18-33(21-34)39-19-22-10-8-6-9-11-22)29(35)31-20-32-30(36)28-16-15-27(40-28)25-17-24(37-2)13-14-26(25)38-3/h6,8-11,13-17,21,23H,4-5,7,12,18-20H2,1-3H3,(H,31,35)(H,32,36)/t23-/m1/s1.
What are the key properties of 5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide?
5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 4.55, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide is sourced from PubChem (CID 122699029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).