[formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate

C31H37N3O6 — CID 145228265

IUPAC[formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)C(CC)N(C=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C31H37N3O6/c1-3-5-8-17-25(26(4-2)34(22-35)40-29(36)20-23-13-9-6-10-14-23)30(37)32-21-33-31(38)28-19-18-27(39-28)24-15-11-7-12-16-24/h6-7,9-16,18-19,22,25-26H,3-5,8,17,20-21H2,1-2H3,(H,32,37)(H,33,38)
InChIKeyDIMDZBGALIQNMU-UHFFFAOYSA-N
MW547.65 g/mol
LogP4.88
Rot. Bonds16

About [formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate

[formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate (PubChem CID 145228265) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is [formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate.

Molecular Properties

Compound Name[formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate
PubChem CID145228265
Molecular FormulaC31H37N3O6
Molecular Weight547.65 g/mol
Exact Mass547.27
IUPAC Name[formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)C(CC)N(C=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C31H37N3O6/c1-3-5-8-17-25(26(4-2)34(22-35)40-29(36)20-23-13-9-6-10-14-23)30(37)32-21-33-31(38)28-19-18-27(39-28)24-15-11-7-12-16-24/h6-7,9-16,18-19,22,25-26H,3-5,8,17,20-21H2,1-2H3,(H,32,37)(H,33,38)
InChIKeyDIMDZBGALIQNMU-UHFFFAOYSA-N
XLogP4.88
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

[formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate
CID 137361708
2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 122698937
methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate
CID 118225732
4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118225746
5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 122699085
[3-ethoxy-5-[5-[[2-[1-[formyl(nonanoyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
CID 137361239
5-(3-acetyl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 144883801
methyl 3-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-(2-methoxy-2-oxoethoxy)benzoate
CID 123761926
acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate
CID 144883814
dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
CID 137361603
5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 146176555
[[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid
CID 137361436

Frequently Asked Questions

What is the IUPAC name of [formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate?
The IUPAC name of [formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate (CID 145228265) is [formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate.
What is the SMILES notation for [formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate?
The canonical SMILES for [formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)C(CC)N(C=O)OC(=O)Cc1ccccc1.
What is the InChIKey of [formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate?
The InChIKey is DIMDZBGALIQNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-3-5-8-17-25(26(4-2)34(22-35)40-29(36)20-23-13-9-6-10-14-23)30(37)32-21-33-31(38)28-19-18-27(39-28)24-15-11-7-12-16-24/h6-7,9-16,18-19,22,25-26H,3-5,8,17,20-21H2,1-2H3,(H,32,37)(H,33,38).
What are the key properties of [formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate?
[formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate has a molecular weight of 547.65 g/mol, XLogP of 4.88, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate is sourced from PubChem (CID 145228265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).