1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid

C27H35N3O7 — CID 141460866

IUPAC1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cccc(C3(C(=O)O)CC3)c2)o1)[C@@H](CC)C(=O)NO
InChIInChI=1S/C27H35N3O7/c1-3-5-6-10-20(19(4-2)24(32)30-36)23(31)28-16-29-25(33)22-12-11-21(37-22)17-8-7-9-18(15-17)27(13-14-27)26(34)35/h7-9,11-12,15,19-20,36H,3-6,10,13-14,16H2,1-2H3,(H,28,31)(H,29,33)(H,30,32)(H,34,35)/t19-,20-/m1/s1
InChIKeyAFLDMPBBEDPAOY-WOJBJXKFSA-N
MW513.59 g/mol
LogP3.59
Rot. Bonds14

About 1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid

1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 141460866) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID141460866
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Name1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cccc(C3(C(=O)O)CC3)c2)o1)[C@@H](CC)C(=O)NO
InChIInChI=1S/C27H35N3O7/c1-3-5-6-10-20(19(4-2)24(32)30-36)23(31)28-16-29-25(33)22-12-11-21(37-22)17-8-7-9-18(15-17)27(13-14-27)26(34)35/h7-9,11-12,15,19-20,36H,3-6,10,13-14,16H2,1-2H3,(H,28,31)(H,29,33)(H,30,32)(H,34,35)/t19-,20-/m1/s1
InChIKeyAFLDMPBBEDPAOY-WOJBJXKFSA-N
XLogP3.59
TPSA157.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

Analyze 1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid (CID 141460866) is 1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cccc(C3(C(=O)O)CC3)c2)o1)[C@@H](CC)C(=O)NO.
What is the InChIKey of 1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is AFLDMPBBEDPAOY-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-3-5-6-10-20(19(4-2)24(32)30-36)23(31)28-16-29-25(33)22-12-11-21(37-22)17-8-7-9-18(15-17)27(13-14-27)26(34)35/h7-9,11-12,15,19-20,36H,3-6,10,13-14,16H2,1-2H3,(H,28,31)(H,29,33)(H,30,32)(H,34,35)/t19-,20-/m1/s1.
What are the key properties of 1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid?
1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 513.59 g/mol, XLogP of 3.59, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 141460866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).