5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide

C31H45N3O10 — CID 147163296

IUPAC5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)CC(CO)(CO)CO)c2)o1)[C@@H](CC)N(O)C=O
InChIInChI=1S/C31H45N3O10/c1-4-7-8-9-24(25(5-2)34(42)20-38)29(40)32-19-33-30(41)28-11-10-27(44-28)22-12-21(13-23(14-22)43-6-3)26(39)15-31(16-35,17-36)18-37/h10-14,20,24-25,35-37,42H,4-9,15-19H2,1-3H3,(H,32,40)(H,33,41)/t24-,25-/m1/s1
InChIKeyBWGLOUFINUPSKT-JWQCQUIFSA-N
MW619.71 g/mol
LogP2.51
Rot. Bonds21

About 5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide

5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide (PubChem CID 147163296) has the molecular formula C31H45N3O10 and a molecular weight of 619.71 g/mol. Its IUPAC name is 5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
PubChem CID147163296
Molecular FormulaC31H45N3O10
Molecular Weight619.71 g/mol
Exact Mass619.31
IUPAC Name5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)CC(CO)(CO)CO)c2)o1)[C@@H](CC)N(O)C=O
InChIInChI=1S/C31H45N3O10/c1-4-7-8-9-24(25(5-2)34(42)20-38)29(40)32-19-33-30(41)28-11-10-27(44-28)22-12-21(13-23(14-22)43-6-3)26(39)15-31(16-35,17-36)18-37/h10-14,20,24-25,35-37,42H,4-9,15-19H2,1-3H3,(H,32,40)(H,33,41)/t24-,25-/m1/s1
InChIKeyBWGLOUFINUPSKT-JWQCQUIFSA-N
XLogP2.51
TPSA198.87 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.71
LogP ≤ 52.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate
CID 122698923
2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid
CID 123298776
5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide
CID 146199638
3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 123999055
4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118225746
[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid
CID 137361478
[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate
CID 145228246
methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate
CID 122699110
2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 118225987
5-(3-acetyl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 144883801
3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118230906
5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 159180945

Frequently Asked Questions

What is the IUPAC name of 5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide?
The IUPAC name of 5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide (CID 147163296) is 5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)CC(CO)(CO)CO)c2)o1)[C@@H](CC)N(O)C=O.
What is the InChIKey of 5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide?
The InChIKey is BWGLOUFINUPSKT-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H45N3O10/c1-4-7-8-9-24(25(5-2)34(42)20-38)29(40)32-19-33-30(41)28-11-10-27(44-28)22-12-21(13-23(14-22)43-6-3)26(39)15-31(16-35,17-36)18-37/h10-14,20,24-25,35-37,42H,4-9,15-19H2,1-3H3,(H,32,40)(H,33,41)/t24-,25-/m1/s1.
What are the key properties of 5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide?
5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide has a molecular weight of 619.71 g/mol, XLogP of 2.51, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide is sourced from PubChem (CID 147163296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).