N-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide

C32H40N3O7P — CID 163557157

IUPACN-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide
SMILESCCCCC1CC1(CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cccc(P(C)(=O)OCC)c2)o1
InChIInChI=1S/C32H40N3O7P/c1-4-6-14-26-19-32(26,21-35(23-36)40-20-24-11-8-7-9-12-24)31(38)34-22-33-30(37)29-17-16-28(42-29)25-13-10-15-27(18-25)43(3,39)41-5-2/h7-13,15-18,23,26H,4-6,14,19-22H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyFOBKXSNHFHSJJX-UHFFFAOYSA-N
MW609.66 g/mol
LogP5.11
Rot. Bonds17

About N-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide

N-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide (PubChem CID 163557157) has the molecular formula C32H40N3O7P and a molecular weight of 609.66 g/mol. Its IUPAC name is N-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide
PubChem CID163557157
Molecular FormulaC32H40N3O7P
Molecular Weight609.66 g/mol
Exact Mass609.26
IUPAC NameN-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide
SMILESCCCCC1CC1(CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cccc(P(C)(=O)OCC)c2)o1
InChIInChI=1S/C32H40N3O7P/c1-4-6-14-26-19-32(26,21-35(23-36)40-20-24-11-8-7-9-12-24)31(38)34-22-33-30(37)29-17-16-28(42-29)25-13-10-15-27(18-25)43(3,39)41-5-2/h7-13,15-18,23,26H,4-6,14,19-22H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyFOBKXSNHFHSJJX-UHFFFAOYSA-N
XLogP5.11
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.66
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate
CID 163516624
5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 118229730
N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 122699079
N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
CID 122699037
N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
CID 118230978
N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
CID 122698986
2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide
CID 144883839
2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 122698937
5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 122699085
[formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate
CID 145228265
methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate
CID 118225732
[formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate
CID 137361708

Frequently Asked Questions

What is the IUPAC name of N-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide (CID 163557157) is N-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide is CCCCC1CC1(CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cccc(P(C)(=O)OCC)c2)o1.
What is the InChIKey of N-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide?
The InChIKey is FOBKXSNHFHSJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N3O7P/c1-4-6-14-26-19-32(26,21-35(23-36)40-20-24-11-8-7-9-12-24)31(38)34-22-33-30(37)29-17-16-28(42-29)25-13-10-15-27(18-25)43(3,39)41-5-2/h7-13,15-18,23,26H,4-6,14,19-22H2,1-3H3,(H,33,37)(H,34,38).
What are the key properties of N-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide?
N-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide has a molecular weight of 609.66 g/mol, XLogP of 5.11, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 163557157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).