(2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide

C31H38N4O8S — CID 141460867

IUPAC(2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide
SMILESCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cccc(S(=O)(=O)NC(=O)CC)c2)o1
InChIInChI=1S/C31H38N4O8S/c1-3-5-7-13-24(19-29(37)34-42-20-22-11-8-6-9-12-22)30(38)32-21-33-31(39)27-17-16-26(43-27)23-14-10-15-25(18-23)44(40,41)35-28(36)4-2/h6,8-12,14-18,24H,3-5,7,13,19-21H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)(H,35,36)/t24-/m1/s1
InChIKeyRSJCLQVAUCCWCR-XMMPIXPASA-N
MW626.73 g/mol
LogP3.80
Rot. Bonds17

About (2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide

(2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide (PubChem CID 141460867) has the molecular formula C31H38N4O8S and a molecular weight of 626.73 g/mol. Its IUPAC name is (2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide.

Molecular Properties

Compound Name(2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide
PubChem CID141460867
Molecular FormulaC31H38N4O8S
Molecular Weight626.73 g/mol
Exact Mass626.24
IUPAC Name(2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide
SMILESCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cccc(S(=O)(=O)NC(=O)CC)c2)o1
InChIInChI=1S/C31H38N4O8S/c1-3-5-7-13-24(19-29(37)34-42-20-22-11-8-6-9-12-22)30(38)32-21-33-31(39)27-17-16-26(43-27)23-14-10-15-25(18-23)44(40,41)35-28(36)4-2/h6,8-12,14-18,24H,3-5,7,13,19-21H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)(H,35,36)/t24-/m1/s1
InChIKeyRSJCLQVAUCCWCR-XMMPIXPASA-N
XLogP3.80
TPSA172.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.73
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze (2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide with MolForge

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Related Compounds

N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 122699079
(2R)-N'-hydroxy-N-[[[5-(3-methylsulfanylphenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide
CID 141460772
(2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide
CID 141460901
5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 118229730
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(phosphorosooxymethyl)phenyl]furan-2-carboxamide
CID 122699015
5-(3-ethylphenyl)-N-[[2-[[formyl(hydroxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide
CID 144883941
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-5-(3-propan-2-yloxyphenyl)furan-2-carboxamide
CID 118226212
5-[5-[[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-methylbenzoic acid
CID 141460719
N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
CID 118230978
3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118226077
2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 141460912
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide
CID 118230872

Frequently Asked Questions

What is the IUPAC name of (2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide?
The IUPAC name of (2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide (CID 141460867) is (2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide.
What is the SMILES notation for (2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide?
The canonical SMILES for (2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide is CCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cccc(S(=O)(=O)NC(=O)CC)c2)o1.
What is the InChIKey of (2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide?
The InChIKey is RSJCLQVAUCCWCR-XMMPIXPASA-N. The full InChI is InChI=1S/C31H38N4O8S/c1-3-5-7-13-24(19-29(37)34-42-20-22-11-8-6-9-12-22)30(38)32-21-33-31(39)27-17-16-26(43-27)23-14-10-15-25(18-23)44(40,41)35-28(36)4-2/h6,8-12,14-18,24H,3-5,7,13,19-21H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)(H,35,36)/t24-/m1/s1.
What are the key properties of (2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide?
(2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide has a molecular weight of 626.73 g/mol, XLogP of 3.80, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-pentyl-N'-phenylmethoxy-N-[[[5-[3-(propanoylsulfamoyl)phenyl]furan-2-carbonyl]amino]methyl]butanediamide is sourced from PubChem (CID 141460867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).